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

C30H35N11O3 — CID 170673027

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170673027) has the molecular formula C30H35N11O3 and a molecular weight of 597.68 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-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170673027
• Molecular Formula: C30H35N11O3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.29
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(NCCO)ncn4)C3)cccc12
• InChI: InChI=1S/C30H35N11O3/c1-18-13-33-30(37-25-11-19(2)40(3)39-25)38-28(18)22-14-32-29-21(22)5-4-6-23(29)36-26(43)16-41-9-7-20(15-41)44-27-12-24(31-8-10-42)34-17-35-27/h4-6,11-14,17,20,32,42H,7-10,15-16H2,1-3H3,(H,36,43)(H,31,34,35)(H,33,37,38,39)/t20-/m0/s1
• InChIKey: AXJIAPXTKIWDEV-FQEVSTJZSA-N
• XLogP: 3.00
• TPSA: 171.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170673027) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(NCCO)ncn4)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-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is AXJIAPXTKIWDEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35N11O3/c1-18-13-33-30(37-25-11-19(2)40(3)39-25)38-28(18)22-14-32-29-21(22)5-4-6-23(29)36-26(43)16-41-9-7-20(15-41)44-27-12-24(31-8-10-42)34-17-35-27/h4-6,11-14,17,20,32,42H,7-10,15-16H2,1-3H3,(H,36,43)(H,31,34,35)(H,33,37,38,39)/t20-/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-[6-(2-hydroxyethylamino)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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 597.68 g/mol, XLogP of 3.00, 11 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-[(3S)-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).