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

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 174162789) has the molecular formula C31H37N11O3 and a molecular weight of 611.71 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name	N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID	174162789
Molecular Formula	C31H37N11O3
Molecular Weight	611.71 g/mol
Exact Mass	611.31
IUPAC Name	N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
SMILES	Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccnc(NCCCO)n4)C3)cccc12
InChI	InChI=1S/C31H37N11O3/c1-19-15-35-31(37-25-14-20(2)41(3)40-25)39-28(19)23-16-34-29-22(23)6-4-7-24(29)36-26(44)18-42-12-9-21(17-42)45-27-8-11-33-30(38-27)32-10-5-13-43/h4,6-8,11,14-16,21,34,43H,5,9-10,12-13,17-18H2,1-3H3,(H,36,44)(H,32,33,38)(H,35,37,39,40)
InChIKey	GBRCYINFDJSBFE-UHFFFAOYSA-N
XLogP	3.39
TPSA	171.03 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-[3-[2-(3-hydroxypropylamino)pyrimidin-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-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 174162789) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-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-[3-[2-(3-hydroxypropylamino)pyrimidin-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-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccnc(NCCCO)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-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is GBRCYINFDJSBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N11O3/c1-19-15-35-31(37-25-14-20(2)41(3)40-25)39-28(19)23-16-34-29-22(23)6-4-7-24(29)36-26(44)18-42-12-9-21(17-42)45-27-8-11-33-30(38-27)32-10-5-13-43/h4,6-8,11,14-16,21,34,43H,5,9-10,12-13,17-18H2,1-3H3,(H,36,44)(H,32,33,38)(H,35,37,39,40).

What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 611.71 g/mol, XLogP of 3.39, 12 rotatable bonds, 5 hydrogen bond donors, and 12 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-[3-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 174162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).