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

C52H71ClN14O2 — CID 161402916

IUPAC7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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(C(C)C)cnn23)c1.CC(C)c1cnn2c(Nc3cccc(N)c3)cc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C26H35N7O.C23H33N7.C3H3ClO/c1-6-25(34)30-20-9-7-8-19(14-20)29-24-15-23(28-18-10-12-21(13-11-18)32(4)5)31-26-22(17(2)3)16-27-33(24)26;1-15(2)20-14-25-30-22(27-18-7-5-6-16(24)12-18)13-21(28-23(20)30)26-17-8-10-19(11-9-17)29(3)4;1-2-3(4)5/h6-9,14-18,21,29H,1,10-13H2,2-5H3,(H,28,31)(H,30,34);5-7,12-15,17,19,27H,8-11,24H2,1-4H3,(H,26,28);2H,1H2
InChIKeyVULUPDVVWYDNNQ-UHFFFAOYSA-N
MW959.69 g/mol
LogP10.41
Rot. Bonds15

About 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 161402916) has the molecular formula C52H71ClN14O2 and a molecular weight of 959.69 g/mol. Its IUPAC name is 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID161402916
Molecular FormulaC52H71ClN14O2
Molecular Weight959.69 g/mol
Exact Mass958.56
IUPAC Name7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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(C(C)C)cnn23)c1.CC(C)c1cnn2c(Nc3cccc(N)c3)cc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C26H35N7O.C23H33N7.C3H3ClO/c1-6-25(34)30-20-9-7-8-19(14-20)29-24-15-23(28-18-10-12-21(13-11-18)32(4)5)31-26-22(17(2)3)16-27-33(24)26;1-15(2)20-14-25-30-22(27-18-7-5-6-16(24)12-18)13-21(28-23(20)30)26-17-8-10-19(11-9-17)29(3)4;1-2-3(4)5/h6-9,14-18,21,29H,1,10-13H2,2-5H3,(H,28,31)(H,30,34);5-7,12-15,17,19,27H,8-11,24H2,1-4H3,(H,26,28);2H,1H2
InChIKeyVULUPDVVWYDNNQ-UHFFFAOYSA-N
XLogP10.41
TPSA187.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.69
LogP ≤ 510.41
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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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)acetamide
CID 91895684
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
1-acryloyl-N-(3-(((2-(((3S,4S)-3-fluoropiperidin-4-yl)amino)-8-isopropyl pyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)pyrrolidine-3-carboxamide
CID 122536937
N-[4-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetamide
CID 176284281
1-acryloyl-N-(3-(((2-((3-aminocyclohexyl)amino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino)methyl)phenyl)pyrrolidine-3-carboxamide
CID 134281393
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-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 122517788
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280431
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280718
2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide
CID 169186857
N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide
CID 170599121
N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 177358829

Frequently Asked Questions

What is the IUPAC name of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 161402916) is 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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(C(C)C)cnn23)c1.CC(C)c1cnn2c(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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is VULUPDVVWYDNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O.C23H33N7.C3H3ClO/c1-6-25(34)30-20-9-7-8-19(14-20)29-24-15-23(28-18-10-12-21(13-11-18)32(4)5)31-26-22(17(2)3)16-27-33(24)26;1-15(2)20-14-25-30-22(27-18-7-5-6-16(24)12-18)13-21(28-23(20)30)26-17-8-10-19(11-9-17)29(3)4;1-2-3(4)5/h6-9,14-18,21,29H,1,10-13H2,2-5H3,(H,28,31)(H,30,34);5-7,12-15,17,19,27H,8-11,24H2,1-4H3,(H,26,28);2H,1H2.
What are the key properties of 7-N-(3-aminophenyl)-5-N-[4-(dimethylamino)cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 959.69 g/mol, XLogP of 10.41, 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-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine;N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 161402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).