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

C32H37N11O2 — CID 170673264

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(N5CCCC5)n4)C3)cccc12
InChIInChI=1S/C32H37N11O2/c1-20-16-35-31(37-26-15-21(2)41(3)40-26)39-29(20)24-17-34-30-23(24)7-6-8-25(30)36-27(44)19-42-14-10-22(18-42)45-28-9-11-33-32(38-28)43-12-4-5-13-43/h6-9,11,15-17,22,34H,4-5,10,12-14,18-19H2,1-3H3,(H,36,44)(H,35,37,39,40)/t22-/m0/s1
InChIKeyAVOHALZWHIONPF-QFIPXVFZSA-N
MW607.72 g/mol
LogP4.20
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170673264) has the molecular formula C32H37N11O2 and a molecular weight of 607.72 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-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170673264
Molecular FormulaC32H37N11O2
Molecular Weight607.72 g/mol
Exact Mass607.31
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(N5CCCC5)n4)C3)cccc12
InChIInChI=1S/C32H37N11O2/c1-20-16-35-31(37-26-15-21(2)41(3)40-26)39-29(20)24-17-34-30-23(24)7-6-8-25(30)36-27(44)19-42-14-10-22(18-42)45-28-9-11-33-32(38-28)43-12-4-5-13-43/h6-9,11,15-17,22,34H,4-5,10,12-14,18-19H2,1-3H3,(H,36,44)(H,35,37,39,40)/t22-/m0/s1
InChIKeyAVOHALZWHIONPF-QFIPXVFZSA-N
XLogP4.20
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 54.20
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-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (CID 170673264) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is AVOHALZWHIONPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H37N11O2/c1-20-16-35-31(37-26-15-21(2)41(3)40-26)39-29(20)24-17-34-30-23(24)7-6-8-25(30)36-27(44)19-42-14-10-22(18-42)45-28-9-11-33-32(38-28)43-12-4-5-13-43/h6-9,11,15-17,22,34H,4-5,10,12-14,18-19H2,1-3H3,(H,36,44)(H,35,37,39,40)/t22-/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-(2-pyrrolidin-1-ylpyrimidin-4-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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 607.72 g/mol, XLogP of 4.20, 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-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).