N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide

C32H36FN11O3 — CID 170673211

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCOCC5)n4)C3)cccc12
InChIInChI=1S/C32H36FN11O3/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)5-4-6-25(29)37-27(45)18-43-8-7-21(17-43)47-32-36-16-24(33)30(40-32)44-9-11-46-12-10-44/h4-6,13-16,21,34H,7-12,17-18H2,1-3H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyMTRUQPJQVCHLBM-NRFANRHFSA-N
MW641.71 g/mol
LogP3.58
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170673211) has the molecular formula C32H36FN11O3 and a molecular weight of 641.71 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170673211
Molecular FormulaC32H36FN11O3
Molecular Weight641.71 g/mol
Exact Mass641.30
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCOCC5)n4)C3)cccc12
InChIInChI=1S/C32H36FN11O3/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)5-4-6-25(29)37-27(45)18-43-8-7-21(17-43)47-32-36-16-24(33)30(40-32)44-9-11-46-12-10-44/h4-6,13-16,21,34H,7-12,17-18H2,1-3H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyMTRUQPJQVCHLBM-NRFANRHFSA-N
XLogP3.58
TPSA151.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

Bms-599626
CID 10437018
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluorophenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132210025
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
CID 146596295
3-[2-(azetidin-3-yloxy)pyrimidin-5-yl]-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596347
N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597498
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646134
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646637
morpholin-3-ylmethyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10098508
4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-2-one
CID 10227095
1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46237143
2-fluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(morpholin-4-ylmethyl)aniline
CID 54767911
(2R)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)butanamide
CID 126715362

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (CID 170673211) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ncc(F)c(N5CCOCC5)n4)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is MTRUQPJQVCHLBM-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36FN11O3/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)5-4-6-25(29)37-27(45)18-43-8-7-21(17-43)47-32-36-16-24(33)30(40-32)44-9-11-46-12-10-44/h4-6,13-16,21,34H,7-12,17-18H2,1-3H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 641.71 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).