4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide

C24H29N9O2 — CID 168968587

IUPAC4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3c(-c4cnn(C)c4)[nH]nc3n2)c(OC)c1
InChIInChI=1S/C24H29N9O2/c1-25-23(34)14-9-10-17(18(11-14)35-3)28-24-29-21(27-16-7-5-4-6-8-16)19-20(31-32-22(19)30-24)15-12-26-33(2)13-15/h9-13,16H,4-8H2,1-3H3,(H,25,34)(H3,27,28,29,30,31,32)
InChIKeyIMHPZJWLAOQHBF-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.61
Rot. Bonds7

About 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide

4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 168968587) has the molecular formula C24H29N9O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID168968587
Molecular FormulaC24H29N9O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3c(-c4cnn(C)c4)[nH]nc3n2)c(OC)c1
InChIInChI=1S/C24H29N9O2/c1-25-23(34)14-9-10-17(18(11-14)35-3)28-24-29-21(27-16-7-5-4-6-8-16)19-20(31-32-22(19)30-24)15-12-26-33(2)13-15/h9-13,16H,4-8H2,1-3H3,(H,25,34)(H3,27,28,29,30,31,32)
InChIKeyIMHPZJWLAOQHBF-UHFFFAOYSA-N
XLogP3.61
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-cyclohexyl-3-(1H-imidazol-5-yl)-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968580
4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968590
6-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(oxan-4-yl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968577
4-N-cyclopentyl-3-(3,4-dimethoxyphenyl)-6-N-[2-(2-methoxymorpholin-4-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 175338912
4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 91585033
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 136980190
4-[(1-cyclopentylbenzimidazol-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 73051604
4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 158342182
4-[[(3S,7R)-2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl]amino]-3-methoxy-N-methylbenzamide
CID 68992962
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 89113168

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide (CID 168968587) is 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3c(-c4cnn(C)c4)[nH]nc3n2)c(OC)c1.
What is the InChIKey of 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is IMHPZJWLAOQHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2/c1-25-23(34)14-9-10-17(18(11-14)35-3)28-24-29-21(27-16-7-5-4-6-8-16)19-20(31-32-22(19)30-24)15-12-26-33(2)13-15/h9-13,16H,4-8H2,1-3H3,(H,25,34)(H3,27,28,29,30,31,32).
What are the key properties of 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide?
4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 475.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 168968587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).