2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C32H38N12O2 — CID 170672846

IUPAC2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCC5)nc(N)n4)C3)cccc12
InChIInChI=1S/C32H38N12O2/c1-19-15-35-32(37-25-13-20(2)42(3)41-25)40-29(19)23-16-34-30-22(23)7-6-8-24(30)36-27(45)18-43-12-9-21(17-43)46-28-14-26(38-31(33)39-28)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(H,36,45)(H2,33,38,39)(H,35,37,40,41)/t21-/m0/s1
InChIKeyBEACWHPNFGCFBT-NRFANRHFSA-N
MW622.74 g/mol
LogP3.78
Rot. Bonds9

About 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672846) has the molecular formula C32H38N12O2 and a molecular weight of 622.74 g/mol. Its IUPAC name is 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672846
Molecular FormulaC32H38N12O2
Molecular Weight622.74 g/mol
Exact Mass622.32
IUPAC Name2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCC5)nc(N)n4)C3)cccc12
InChIInChI=1S/C32H38N12O2/c1-19-15-35-32(37-25-13-20(2)42(3)41-25)40-29(19)23-16-34-30-22(23)7-6-8-24(30)36-27(45)18-43-12-9-21(17-43)46-28-14-26(38-31(33)39-28)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(H,36,45)(H2,33,38,39)(H,35,37,40,41)/t21-/m0/s1
InChIKeyBEACWHPNFGCFBT-NRFANRHFSA-N
XLogP3.78
TPSA168.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672846) is 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCC5)nc(N)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is BEACWHPNFGCFBT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H38N12O2/c1-19-15-35-32(37-25-13-20(2)42(3)41-25)40-29(19)23-16-34-30-22(23)7-6-8-24(30)36-27(45)18-43-12-9-21(17-43)46-28-14-26(38-31(33)39-28)44-10-4-5-11-44/h6-8,13-16,21,34H,4-5,9-12,17-18H2,1-3H3,(H,36,45)(H2,33,38,39)(H,35,37,40,41)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 622.74 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).