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

C31H40ClFN6O4 — CID 159639338

About (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-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-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 159639338) has the molecular formula C31H40ClFN6O4 and a molecular weight of 615.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-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-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 159639338
• Molecular Formula: C31H40ClFN6O4
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.28
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-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(Nc3ccccc3F)ncnc2cc1OC)C(C)(C)C.Cl
• InChI: InChI=1S/C31H39FN6O4.ClH/c1-18(33-5)29(40)37-27(31(2,3)4)30(41)38-13-9-12-24(38)25(39)15-19-14-20-23(16-26(19)42-6)34-17-35-28(20)36-22-11-8-7-10-21(22)32;/h7-8,10-11,14,16-18,24,27,33H,9,12-13,15H2,1-6H3,(H,37,40)(H,34,35,36);1H/t18-,24-,27+;/m0./s1
• InChIKey: LWVIQTBGRRJNSQ-IVKNIHSMSA-N
• XLogP: 4.18
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	4.18
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-fluoroanilino)-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-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (CID 159639338) is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-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(Nc3ccccc3F)ncnc2cc1OC)C(C)(C)C.Cl.

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

The InChIKey is LWVIQTBGRRJNSQ-IVKNIHSMSA-N. The full InChI is InChI=1S/C31H39FN6O4.ClH/c1-18(33-5)29(40)37-27(31(2,3)4)30(41)38-13-9-12-24(38)25(39)15-19-14-20-23(16-26(19)42-6)34-17-35-28(20)36-22-11-8-7-10-21(22)32;/h7-8,10-11,14,16-18,24,27,33H,9,12-13,15H2,1-6H3,(H,37,40)(H,34,35,36);1H/t18-,24-,27+;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-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-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 615.15 g/mol, XLogP of 4.18, 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-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 159639338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).