(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

C31H39Cl3N6O4 — CID 157445826

About (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 157445826) has the molecular formula C31H39Cl3N6O4 and a molecular weight of 666.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 157445826
• Molecular Formula: C31H39Cl3N6O4
• Molecular Weight: 666.05 g/mol
• Exact Mass: 664.21
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OC)C(C)(C)C.Cl
• InChI: InChI=1S/C31H38Cl2N6O4.ClH/c1-17(34-5)29(41)38-27(31(2,3)4)30(42)39-11-7-8-24(39)25(40)13-18-12-20-23(15-26(18)43-6)35-16-36-28(20)37-22-10-9-19(32)14-21(22)33;/h9-10,12,14-17,24,27,34H,7-8,11,13H2,1-6H3,(H,38,41)(H,35,36,37);1H/t17-,24-,27+;/m0./s1
• InChIKey: FEPUJNZJRKBIPP-HDTCHGOTSA-N
• XLogP: 5.35
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.05
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (CID 157445826) is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OC)C(C)(C)C.Cl.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is FEPUJNZJRKBIPP-HDTCHGOTSA-N. The full InChI is InChI=1S/C31H38Cl2N6O4.ClH/c1-17(34-5)29(41)38-27(31(2,3)4)30(42)39-11-7-8-24(39)25(40)13-18-12-20-23(15-26(18)43-6)35-16-36-28(20)37-22-10-9-19(32)14-21(22)33;/h9-10,12,14-17,24,27,34H,7-8,11,13H2,1-6H3,(H,38,41)(H,35,36,37);1H/t17-,24-,27+;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 666.05 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 157445826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).