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

C23H29FN8O2 — CID 59474152

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H29FN8O2/c1-23(2)18-15(19(30-29-18)27-20-16(24)11-25-21(28-20)34-5)12-32(23)22(33)26-17(13-31(3)4)14-9-7-6-8-10-14/h6-11,17H,12-13H2,1-5H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyYQBNVEKCLSMWHT-QGZVFWFLSA-N
MW468.54 g/mol
LogP3.15
Rot. Bonds7

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474152) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-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-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474152
Molecular FormulaC23H29FN8O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H29FN8O2/c1-23(2)18-15(19(30-29-18)27-20-16(24)11-25-21(28-20)34-5)12-32(23)22(33)26-17(13-31(3)4)14-9-7-6-8-10-14/h6-11,17H,12-13H2,1-5H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1
InChIKeyYQBNVEKCLSMWHT-QGZVFWFLSA-N
XLogP3.15
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 138105936
CID 138105936
(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
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
US10323022, Example 511
CID 71041449
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
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
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 118380890
1-[(1R)-1-phenylethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118380987
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]urea
CID 118381000

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-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-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474152) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-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-[(5-fluoro-2-methoxypyrimidin-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-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1ncc(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-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is YQBNVEKCLSMWHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-23(2)18-15(19(30-29-18)27-20-16(24)11-25-21(28-20)34-5)12-32(23)22(33)26-17(13-31(3)4)14-9-7-6-8-10-14/h6-11,17H,12-13H2,1-5H3,(H,26,33)(H2,25,27,28,29,30)/t17-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 3.15, 7 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-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).