2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride

C70H91Cl2N17O5 — CID 158292008

IUPAC2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
SMILESC=CC(=O)Cc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Cl.CCc1cnn2c(Nc3cccc(N)c3)cc(Cl)nc12.CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC[C@H]3CCO)nc12.OCC[C@@H]1CCCCN1
InChIInChI=1S/C25H31N5O2.C21H28N6O.C14H14ClN5.C7H15NO.C3H3ClO/c1-3-19-17-26-30-24(27-20-9-7-8-18(14-20)15-22(32)4-2)16-23(28-25(19)30)29-12-6-5-10-21(29)11-13-31;1-2-15-14-23-27-20(24-17-7-5-6-16(22)12-17)13-19(25-21(15)27)26-10-4-3-8-18(26)9-11-28;1-2-9-8-17-20-13(7-12(15)19-14(9)20)18-11-5-3-4-10(16)6-11;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h4,7-9,14,16-17,21,27,31H,2-3,5-6,10-13,15H2,1H3;5-7,12-14,18,24,28H,2-4,8-11,22H2,1H3;3-8,18H,2,16H2,1H3;7-9H,1-6H2;2H,1H2/t21-;18-;;7-;/m00.0./s1
InChIKeyGLLUGPXRULGAKT-PZBVBDMBSA-N
MW1321.52 g/mol
LogP12.15
Rot. Bonds21

About 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride

2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride (PubChem CID 158292008) has the molecular formula C70H91Cl2N17O5 and a molecular weight of 1321.52 g/mol. Its IUPAC name is 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
PubChem CID158292008
Molecular FormulaC70H91Cl2N17O5
Molecular Weight1321.52 g/mol
Exact Mass1319.68
IUPAC Name2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
SMILESC=CC(=O)Cc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Cl.CCc1cnn2c(Nc3cccc(N)c3)cc(Cl)nc12.CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC[C@H]3CCO)nc12.OCC[C@@H]1CCCCN1
InChIInChI=1S/C25H31N5O2.C21H28N6O.C14H14ClN5.C7H15NO.C3H3ClO/c1-3-19-17-26-30-24(27-20-9-7-8-18(14-20)15-22(32)4-2)16-23(28-25(19)30)29-12-6-5-10-21(29)11-13-31;1-2-15-14-23-27-20(24-17-7-5-6-16(22)12-17)13-19(25-21(15)27)26-10-4-3-8-18(26)9-11-28;1-2-9-8-17-20-13(7-12(15)19-14(9)20)18-11-5-3-4-10(16)6-11;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h4,7-9,14,16-17,21,27,31H,2-3,5-6,10-13,15H2,1H3;5-7,12-14,18,24,28H,2-4,8-11,22H2,1H3;3-8,18H,2,16H2,1H3;7-9H,1-6H2;2H,1H2/t21-;18-;;7-;/m00.0./s1
InChIKeyGLLUGPXRULGAKT-PZBVBDMBSA-N
XLogP12.15
TPSA292.04 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.52
LogP ≤ 512.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride with MolForge

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Related Compounds

4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)
CID 157198224
4-(buta-1,3-dien-2-ylamino)-N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
CID 157212746
2-[(2S)-1-[7-[(3-aminocyclohexyl)amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexane-1,3-diamine;cyclohexane-1,3-diamine;5,7-dichloro-3-ethylpyrazolo[1,5-a]pyrimidine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
CID 157443160
bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide);N-[3-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide;N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 157744896
4-(buta-1,3-dien-2-ylamino)-N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 158189049
4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;4-(buta-1,3-dien-2-ylamino)-N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 158217525
2-[(2R)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2R)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
CID 158292009
2-[(2R)-1-[7-[(3-aminophenyl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;tert-butyl N-[3-[[(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]carbamate;N-[3-[[[3-ethyl-5-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide;2-[(2R)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
CID 158324108
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol
CID 158329060
2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(3S)-piperidin-3-yl]ethanol;prop-2-enoyl chloride
CID 158455899
1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;prop-2-enoyl chloride
CID 158653002
2-[(2S)-1-[7-(4-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]carbamate;5,7-dichloro-3-ethylpyrazolo[1,5-a]pyrimidine;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride
CID 158829044

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride?
The IUPAC name of 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride (CID 158292008) is 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride.
What is the SMILES notation for 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride?
The canonical SMILES for 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride is C=CC(=O)Cc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Cl.CCc1cnn2c(Nc3cccc(N)c3)cc(Cl)nc12.CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC[C@H]3CCO)nc12.OCC[C@@H]1CCCCN1.
What is the InChIKey of 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride?
The InChIKey is GLLUGPXRULGAKT-PZBVBDMBSA-N. The full InChI is InChI=1S/C25H31N5O2.C21H28N6O.C14H14ClN5.C7H15NO.C3H3ClO/c1-3-19-17-26-30-24(27-20-9-7-8-18(14-20)15-22(32)4-2)16-23(28-25(19)30)29-12-6-5-10-21(29)11-13-31;1-2-15-14-23-27-20(24-17-7-5-6-16(22)12-17)13-19(25-21(15)27)26-10-4-3-8-18(26)9-11-28;1-2-9-8-17-20-13(7-12(15)19-14(9)20)18-11-5-3-4-10(16)6-11;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h4,7-9,14,16-17,21,27,31H,2-3,5-6,10-13,15H2,1H3;5-7,12-14,18,24,28H,2-4,8-11,22H2,1H3;3-8,18H,2,16H2,1H3;7-9H,1-6H2;2H,1H2/t21-;18-;;7-;/m00.0./s1.
What are the key properties of 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride?
2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride has a molecular weight of 1321.52 g/mol, XLogP of 12.15, 21 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;2-[(2S)-piperidin-2-yl]ethanol;prop-2-enoyl chloride is sourced from PubChem (CID 158292008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).