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

C31H34N12O4 — CID 170672811

IUPAC2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cc([N+](=O)[O-])cc12
InChIInChI=1S/C31H34N12O4/c1-17-13-34-31(37-25-10-18(2)41(3)40-25)39-28(17)23-14-33-29-22(23)11-20(43(45)46)12-24(29)36-26(44)16-42-9-7-21(15-42)47-27-6-8-32-30(38-27)35-19-4-5-19/h6,8,10-14,19,21,33H,4-5,7,9,15-16H2,1-3H3,(H,36,44)(H,32,35,38)(H,34,37,39,40)/t21-/m0/s1
InChIKeyNPSASZVXJIWTHG-NRFANRHFSA-N
MW638.69 g/mol
LogP4.08
Rot. Bonds11

About 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide (PubChem CID 170672811) has the molecular formula C31H34N12O4 and a molecular weight of 638.69 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-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide
PubChem CID170672811
Molecular FormulaC31H34N12O4
Molecular Weight638.69 g/mol
Exact Mass638.28
IUPAC Name2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cc([N+](=O)[O-])cc12
InChIInChI=1S/C31H34N12O4/c1-17-13-34-31(37-25-10-18(2)41(3)40-25)39-28(17)23-14-33-29-22(23)11-20(43(45)46)12-24(29)36-26(44)16-42-9-7-21(15-42)47-27-6-8-32-30(38-27)35-19-4-5-19/h6,8,10-14,19,21,33H,4-5,7,9,15-16H2,1-3H3,(H,36,44)(H,32,35,38)(H,34,37,39,40)/t21-/m0/s1
InChIKeyNPSASZVXJIWTHG-NRFANRHFSA-N
XLogP4.08
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide (CID 170672811) is 2-[(3S)-3-[2-(cyclopropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(NC5CC5)n4)C3)cc([N+](=O)[O-])cc12.
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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide?
The InChIKey is NPSASZVXJIWTHG-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34N12O4/c1-17-13-34-31(37-25-10-18(2)41(3)40-25)39-28(17)23-14-33-29-22(23)11-20(43(45)46)12-24(29)36-26(44)16-42-9-7-21(15-42)47-27-6-8-32-30(38-27)35-19-4-5-19/h6,8,10-14,19,21,33H,4-5,7,9,15-16H2,1-3H3,(H,36,44)(H,32,35,38)(H,34,37,39,40)/t21-/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-methylpyrimidin-4-yl]-5-nitro-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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide has a molecular weight of 638.69 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-methylpyrimidin-4-yl]-5-nitro-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).