2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide

C31H35N11O3 — CID 170672993

IUPAC2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCOc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cccc12
InChIInChI=1S/C31H35N11O3/c1-18-13-25(40-41(18)2)37-31-34-15-24(44-3)29(39-31)22-14-33-28-21(22)5-4-6-23(28)36-26(43)17-42-12-10-20(16-42)45-27-9-11-32-30(38-27)35-19-7-8-19/h4-6,9,11,13-15,19-20,33H,7-8,10,12,16-17H2,1-3H3,(H,36,43)(H,32,35,38)(H,34,37,39,40)/t20-/m0/s1
InChIKeyRUJLMXRZBCCDRG-FQEVSTJZSA-N
MW609.70 g/mol
LogP3.88
Rot. Bonds11

About 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672993) has the molecular formula C31H35N11O3 and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672993
Molecular FormulaC31H35N11O3
Molecular Weight609.70 g/mol
Exact Mass609.29
IUPAC Name2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCOc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cccc12
InChIInChI=1S/C31H35N11O3/c1-18-13-25(40-41(18)2)37-31-34-15-24(44-3)29(39-31)22-14-33-28-21(22)5-4-6-23(28)36-26(43)17-42-12-10-20(16-42)45-27-9-11-32-30(38-27)35-19-7-8-19/h4-6,9,11,13-15,19-20,33H,7-8,10,12,16-17H2,1-3H3,(H,36,43)(H,32,35,38)(H,34,37,39,40)/t20-/m0/s1
InChIKeyRUJLMXRZBCCDRG-FQEVSTJZSA-N
XLogP3.88
TPSA160.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-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-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672993) is 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide is COc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is RUJLMXRZBCCDRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35N11O3/c1-18-13-25(40-41(18)2)37-31-34-15-24(44-3)29(39-31)22-14-33-28-21(22)5-4-6-23(28)36-26(43)17-42-12-10-20(16-42)45-27-9-11-32-30(38-27)35-19-7-8-19/h4-6,9,11,13-15,19-20,33H,7-8,10,12,16-17H2,1-3H3,(H,36,43)(H,32,35,38)(H,34,37,39,40)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 609.70 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methoxypyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).