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

C32H36FN11O2 — CID 170672942

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-pyrrolidin-1-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(N5CCCC5)n4)C3)cccc12
InChIInChI=1S/C32H36FN11O2/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)7-6-8-25(29)37-27(45)18-43-12-9-21(17-43)46-32-36-16-24(33)30(40-32)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyCYTPHIVUMONJGA-NRFANRHFSA-N
MW625.71 g/mol
LogP4.34
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-pyrrolidin-1-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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170672942) has the molecular formula C32H36FN11O2 and a molecular weight of 625.71 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-pyrrolidin-1-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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170672942
Molecular FormulaC32H36FN11O2
Molecular Weight625.71 g/mol
Exact Mass625.30
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-pyrrolidin-1-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(N5CCCC5)n4)C3)cccc12
InChIInChI=1S/C32H36FN11O2/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)7-6-8-25(29)37-27(45)18-43-12-9-21(17-43)46-32-36-16-24(33)30(40-32)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(H,37,45)(H,35,38,39,41)/t21-/m0/s1
InChIKeyCYTPHIVUMONJGA-NRFANRHFSA-N
XLogP4.34
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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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-pyrrolidin-1-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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide (CID 170672942) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(5-fluoro-4-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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(N5CCCC5)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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is CYTPHIVUMONJGA-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36FN11O2/c1-19-14-35-31(38-26-13-20(2)42(3)41-26)39-28(19)23-15-34-29-22(23)7-6-8-25(29)37-27(45)18-43-12-9-21(17-43)46-32-36-16-24(33)30(40-32)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(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-pyrrolidin-1-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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 625.71 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).