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

C24H31FN8O2 — CID 59474169

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIInChI=1S/C24H31FN8O2/c1-6-35-22-26-12-17(25)21(29-22)28-20-16-13-33(24(2,3)19(16)30-31-20)23(34)27-18(14-32(4)5)15-10-8-7-9-11-15/h7-12,18H,6,13-14H2,1-5H3,(H,27,34)(H2,26,28,29,30,31)/t18-/m1/s1
InChIKeyIVWNMEFWLPAEER-GOSISDBHSA-N
MW482.56 g/mol
LogP3.54
Rot. Bonds8

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474169) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474169
Molecular FormulaC24H31FN8O2
Molecular Weight482.56 g/mol
Exact Mass482.26
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIInChI=1S/C24H31FN8O2/c1-6-35-22-26-12-17(25)21(29-22)28-20-16-13-33(24(2,3)19(16)30-31-20)23(34)27-18(14-32(4)5)15-10-8-7-9-11-15/h7-12,18H,6,13-14H2,1-5H3,(H,27,34)(H2,26,28,29,30,31)/t18-/m1/s1
InChIKeyIVWNMEFWLPAEER-GOSISDBHSA-N
XLogP3.54
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
US10323022, Example 511
CID 71041449
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57384871
2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184073
US9518060, Example K8
CID 25159110
US9518060, Example K7
CID 25159111
US9518060, Example K5
CID 25159113
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155512717
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11662430
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(6-ethylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11676735
US9518060, Example K4
CID 25154945
5-{[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]carbonyl}-N-(5-fluoro-2-methoxypyrimidin-4-yl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-amine
CID 59333920

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474169) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is IVWNMEFWLPAEER-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31FN8O2/c1-6-35-22-26-12-17(25)21(29-22)28-20-16-13-33(24(2,3)19(16)30-31-20)23(34)27-18(14-32(4)5)15-10-8-7-9-11-15/h7-12,18H,6,13-14H2,1-5H3,(H,27,34)(H2,26,28,29,30,31)/t18-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).