3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C23H27N9O — CID 59474195

IUPAC3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H27N9O/c1-23(2)20-16(21(30-29-20)28-18-10-11-25-19(12-24)27-18)13-32(23)22(33)26-17(14-31(3)4)15-8-6-5-7-9-15/h5-11,17H,13-14H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyDSCHESZZDGUKHJ-QGZVFWFLSA-N
MW445.53 g/mol
LogP2.88
Rot. Bonds6

About 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474195) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474195
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C23H27N9O/c1-23(2)20-16(21(30-29-20)28-18-10-11-25-19(12-24)27-18)13-32(23)22(33)26-17(14-31(3)4)15-8-6-5-7-9-15/h5-11,17H,13-14H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyDSCHESZZDGUKHJ-QGZVFWFLSA-N
XLogP2.88
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

CID 138105936
CID 138105936
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949399
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949400
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949094
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949402
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 24949403
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
CID 25172087
1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea
CID 70654826
1-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-pentylurea
CID 137636465
1-cyclopentyl-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
CID 137641971
1-hexyl-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
CID 137649662

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474195) is 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is DSCHESZZDGUKHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N9O/c1-23(2)20-16(21(30-29-20)28-18-10-11-25-19(12-24)27-18)13-32(23)22(33)26-17(14-31(3)4)15-8-6-5-7-9-15/h5-11,17H,13-14H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1.
What are the key properties of 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanopyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).