7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride

C50H67ClN14O2 — CID 161344811

IUPAC7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2cc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.CCc1cnn2c(Nc3cccc(N)c3)cc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C25H33N7O.C22H31N7.C3H3ClO/c1-5-17-16-26-32-23(28-19-8-7-9-20(14-19)29-24(33)6-2)15-22(30-25(17)32)27-18-10-12-21(13-11-18)31(3)4;1-4-15-14-24-29-21(26-18-7-5-6-16(23)12-18)13-20(27-22(15)29)25-17-8-10-19(11-9-17)28(2)3;1-2-3(4)5/h6-9,14-16,18,21,28H,2,5,10-13H2,1,3-4H3,(H,27,30)(H,29,33);5-7,12-14,17,19,26H,4,8-11,23H2,1-3H3,(H,25,27);2H,1H2
InChIKeyVNDPXRLTALCSOK-UHFFFAOYSA-N
MW931.63 g/mol
LogP9.28
Rot. Bonds15

About 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride

7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 161344811) has the molecular formula C50H67ClN14O2 and a molecular weight of 931.63 g/mol. Its IUPAC name is 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID161344811
Molecular FormulaC50H67ClN14O2
Molecular Weight931.63 g/mol
Exact Mass930.53
IUPAC Name7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2cc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.CCc1cnn2c(Nc3cccc(N)c3)cc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C25H33N7O.C22H31N7.C3H3ClO/c1-5-17-16-26-32-23(28-19-8-7-9-20(14-19)29-24(33)6-2)15-22(30-25(17)32)27-18-10-12-21(13-11-18)31(3)4;1-4-15-14-24-29-21(26-18-7-5-6-16(23)12-18)13-20(27-22(15)29)25-17-8-10-19(11-9-17)28(2)3;1-2-3(4)5/h6-9,14-16,18,21,28H,2,5,10-13H2,1,3-4H3,(H,27,30)(H,29,33);5-7,12-14,17,19,26H,4,8-11,23H2,1-3H3,(H,25,27);2H,1H2
InChIKeyVNDPXRLTALCSOK-UHFFFAOYSA-N
XLogP9.28
TPSA187.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500931.63
LogP ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

N-(3-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)butanamide
CID 90795938
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127051445
N-[3-[4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]acetamide
CID 9604928
N-(3-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)acetamide
CID 91895684
N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127050256
N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127050559
N-[3-[2-[3-amino-6-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127052096
N-[3-[2-[3-amino-6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127052097
N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127052414
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]-2-methylprop-2-enamide
CID 127050551
7-[(1-Acetylpiperidin-4-yl)amino]-5-[3-(1,2,4-triazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 177645748
N-[3-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122474425

Frequently Asked Questions

What is the IUPAC name of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 161344811) is 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2cc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.CCc1cnn2c(Nc3cccc(N)c3)cc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is VNDPXRLTALCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.C22H31N7.C3H3ClO/c1-5-17-16-26-32-23(28-19-8-7-9-20(14-19)29-24(33)6-2)15-22(30-25(17)32)27-18-10-12-21(13-11-18)31(3)4;1-4-15-14-24-29-21(26-18-7-5-6-16(23)12-18)13-20(27-22(15)29)25-17-8-10-19(11-9-17)28(2)3;1-2-3(4)5/h6-9,14-16,18,21,28H,2,5,10-13H2,1,3-4H3,(H,27,30)(H,29,33);5-7,12-14,17,19,26H,4,8-11,23H2,1-3H3,(H,25,27);2H,1H2.
What are the key properties of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?
7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 931.63 g/mol, XLogP of 9.28, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-ethylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 161344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).