(2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C31H39F2N7O4 — CID 66608857

About (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66608857) has the molecular formula C31H39F2N7O4 and a molecular weight of 611.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 66608857
• Molecular Formula: C31H39F2N7O4
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.30
• IUPAC Name: (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(NCc3ccc(F)cc3F)ncnc2cc1OC
• InChI: InChI=1S/C31H39F2N7O4/c1-17(34-4)28(41)39-26(30(43)40-29(42)23-7-6-10-35-23)31(2,3)14-19-11-21-24(13-25(19)44-5)37-16-38-27(21)36-15-18-8-9-20(32)12-22(18)33/h8-9,11-13,16-17,23,26,34-35H,6-7,10,14-15H2,1-5H3,(H,39,41)(H,36,37,38)(H,40,42,43)/t17-,23-,26+/m0/s1
• InChIKey: QZNHHUVAXFQVPF-YSBYIQCSSA-N
• XLogP: 2.58
• TPSA: 146.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66608857) is (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(NCc3ccc(F)cc3F)ncnc2cc1OC.

What is the InChIKey of (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QZNHHUVAXFQVPF-YSBYIQCSSA-N. The full InChI is InChI=1S/C31H39F2N7O4/c1-17(34-4)28(41)39-26(30(43)40-29(42)23-7-6-10-35-23)31(2,3)14-19-11-21-24(13-25(19)44-5)37-16-38-27(21)36-15-18-8-9-20(32)12-22(18)33/h8-9,11-13,16-17,23,26,34-35H,6-7,10,14-15H2,1-5H3,(H,39,41)(H,36,37,38)(H,40,42,43)/t17-,23-,26+/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 2.58, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).