(3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

C32H43N5O2 — CID 68765678

About (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

(3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (PubChem CID 68765678) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
• PubChem CID: 68765678
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
• SMILES: CCC[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(-c4ccccc4OC)cc23)C1=O
• InChI: InChI=1S/C32H43N5O2/c1-6-9-23-18-24(36(4)21(2)3)13-15-29(23)37-17-16-28(32(37)38)35-31-26-19-22(12-14-27(26)33-20-34-31)25-10-7-8-11-30(25)39-5/h7-8,10-12,14,19-21,23-24,28-29H,6,9,13,15-18H2,1-5H3,(H,33,34,35)/t23-,24+,28-,29-/m0/s1
• InChIKey: RGBQAKKWKWSVRL-YZUKIZEGSA-N
• XLogP: 6.00
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (CID 68765678) is (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is CCC[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(-c4ccccc4OC)cc23)C1=O.

What is the InChIKey of (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The InChIKey is RGBQAKKWKWSVRL-YZUKIZEGSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-6-9-23-18-24(36(4)21(2)3)13-15-29(23)37-17-16-28(32(37)38)35-31-26-19-22(12-14-27(26)33-20-34-31)25-10-7-8-11-30(25)39-5/h7-8,10-12,14,19-21,23-24,28-29H,6,9,13,15-18H2,1-5H3,(H,33,34,35)/t23-,24+,28-,29-/m0/s1.

What are the key properties of (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

(3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one has a molecular weight of 529.73 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68765678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).