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

C69H91Cl4N17O7 — CID 158829044

IUPAC2-[(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
SMILESC=CC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CCc1cnn2c(Cl)cc(Cl)nc12.CCc1cnn2c(Nc3ccc(N)cc3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc(Cl)nc12.OCC[C@@H]1CCCCN1
InChIInChI=1S/C21H28N6O.C19H22ClN5O2.C11H16N2O2.C8H7Cl2N3.C7H15NO.C3H3ClO/c1-2-15-14-23-27-20(24-17-8-6-16(22)7-9-17)13-19(25-21(15)27)26-11-4-3-5-18(26)10-12-28;1-5-12-11-21-25-16(10-15(20)24-17(12)25)22-13-6-8-14(9-7-13)23-18(26)27-19(2,3)4;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-2-5-4-11-13-7(10)3-6(9)12-8(5)13;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h6-9,13-14,18,24,28H,2-5,10-12,22H2,1H3;6-11,22H,5H2,1-4H3,(H,23,26);4-7H,12H2,1-3H3,(H,13,14);3-4H,2H2,1H3;7-9H,1-6H2;2H,1H2/t18-;;;;7-;/m0...0./s1
InChIKeyIWUUYPDQKTXHOP-XXNMYLKHSA-N
MW1412.41 g/mol
LogP15.06
Rot. Bonds15

About 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

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 (PubChem CID 158829044) has the molecular formula C69H91Cl4N17O7 and a molecular weight of 1412.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158829044
Molecular FormulaC69H91Cl4N17O7
Molecular Weight1412.41 g/mol
Exact Mass1409.60
IUPAC Name2-[(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
SMILESC=CC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CCc1cnn2c(Cl)cc(Cl)nc12.CCc1cnn2c(Nc3ccc(N)cc3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc(Cl)nc12.OCC[C@@H]1CCCCN1
InChIInChI=1S/C21H28N6O.C19H22ClN5O2.C11H16N2O2.C8H7Cl2N3.C7H15NO.C3H3ClO/c1-2-15-14-23-27-20(24-17-8-6-16(22)7-9-17)13-19(25-21(15)27)26-11-4-3-5-18(26)10-12-28;1-5-12-11-21-25-16(10-15(20)24-17(12)25)22-13-6-8-14(9-7-13)23-18(26)27-19(2,3)4;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-2-5-4-11-13-7(10)3-6(9)12-8(5)13;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h6-9,13-14,18,24,28H,2-5,10-12,22H2,1H3;6-11,22H,5H2,1-4H3,(H,23,26);4-7H,12H2,1-3H3,(H,13,14);3-4H,2H2,1H3;7-9H,1-6H2;2H,1H2/t18-;;;;7-;/m0...0./s1
InChIKeyIWUUYPDQKTXHOP-XXNMYLKHSA-N
XLogP15.06
TPSA316.13 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.41
LogP ≤ 515.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-(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 with MolForge

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Related Compounds

(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[3-(prop-2-enoylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
CID 135141820
(E)-N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[2-[(2S)-1-[3-ethyl-7-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethoxy]prop-2-enamide
CID 135141989
2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide
CID 157526523
Tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol
CID 157737365
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
2-[1-[4-(3-aminoanilino)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;tert-butyl N-[3-[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]carbamate;tert-butyl N-[3-[(8-ethyl-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]carbamate;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;2-piperidin-2-ylethanol;prop-2-enoyl chloride
CID 157845734
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
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
Tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol
CID 158383678
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
N-benzyl-5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;7-N-benzyl-5-N,3-di(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5,7-diamine;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-benzyl-N-[3-propan-2-yl-5-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;oxolane;propan-2-amine
CID 158894831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(N)cc1.CCc1cnn2c(Cl)cc(Cl)nc12.CCc1cnn2c(Nc3ccc(N)cc3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc(Cl)nc12.OCC[C@@H]1CCCCN1.
What is the InChIKey of 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?
The InChIKey is IWUUYPDQKTXHOP-XXNMYLKHSA-N. The full InChI is InChI=1S/C21H28N6O.C19H22ClN5O2.C11H16N2O2.C8H7Cl2N3.C7H15NO.C3H3ClO/c1-2-15-14-23-27-20(24-17-8-6-16(22)7-9-17)13-19(25-21(15)27)26-11-4-3-5-18(26)10-12-28;1-5-12-11-21-25-16(10-15(20)24-17(12)25)22-13-6-8-14(9-7-13)23-18(26)27-19(2,3)4;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-2-5-4-11-13-7(10)3-6(9)12-8(5)13;9-6-4-7-3-1-2-5-8-7;1-2-3(4)5/h6-9,13-14,18,24,28H,2-5,10-12,22H2,1H3;6-11,22H,5H2,1-4H3,(H,23,26);4-7H,12H2,1-3H3,(H,13,14);3-4H,2H2,1H3;7-9H,1-6H2;2H,1H2/t18-;;;;7-;/m0...0./s1.
What are the key properties of 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?
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 has a molecular weight of 1412.41 g/mol, XLogP of 15.06, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158829044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).