2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide

C31H35N11O3 — CID 170673148

About 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide

2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide (PubChem CID 170673148) has the molecular formula C31H35N11O3 and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide
• PubChem CID: 170673148
• Molecular Formula: C31H35N11O3
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.29
• IUPAC Name: 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(C(=O)N(C)C)n4)C3)cccc12
• InChI: InChI=1S/C31H35N11O3/c1-18-14-34-30(37-25-13-19(2)41(5)39-25)38-27(18)22-15-33-28-21(22)7-6-8-23(28)35-26(43)17-42-12-10-20(16-42)45-31-32-11-9-24(36-31)29(44)40(3)4/h6-9,11,13-15,20,33H,10,12,16-17H2,1-5H3,(H,35,43)(H,34,37,38,39)/t20-/m0/s1
• InChIKey: BULDRUCJAXPJJR-FQEVSTJZSA-N
• XLogP: 3.30
• TPSA: 159.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide?

The IUPAC name of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide (CID 170673148) is 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide?

The canonical SMILES for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(C(=O)N(C)C)n4)C3)cccc12.

What is the InChIKey of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide?

The InChIKey is BULDRUCJAXPJJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35N11O3/c1-18-14-34-30(37-25-13-19(2)41(5)39-25)38-27(18)22-15-33-28-21(22)7-6-8-23(28)35-26(43)17-42-12-10-20(16-42)45-31-32-11-9-24(36-31)29(44)40(3)4/h6-9,11,13-15,20,33H,10,12,16-17H2,1-5H3,(H,35,43)(H,34,37,38,39)/t20-/m0/s1.

What are the key properties of 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide?

2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 170673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).