N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C38H52ClN9O4 — CID 140610828

About N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610828) has the molecular formula C38H52ClN9O4 and a molecular weight of 734.35 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140610828
• Molecular Formula: C38H52ClN9O4
• Molecular Weight: 734.35 g/mol
• Exact Mass: 733.38
• IUPAC Name: N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-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)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(N4CCN(CC5CC5)CC4)c(Cl)c3)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C38H52ClN9O4/c1-23(40-5)35(49)45-33(38(2,3)4)37(51)48-13-7-8-31(48)36(50)44-29-19-26-28(20-32(29)52-6)41-22-42-34(26)43-25-11-12-30(27(39)18-25)47-16-14-46(15-17-47)21-24-9-10-24/h11-12,18-20,22-24,31,33,40H,7-10,13-17,21H2,1-6H3,(H,44,50)(H,45,49)(H,41,42,43)/t23-,31?,33+/m0/s1
• InChIKey: CKIXAIAPGBUBJH-XTRUXJDCSA-N
• XLogP: 4.64
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.35
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610828) is N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-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)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(N4CCN(CC5CC5)CC4)c(Cl)c3)ncnc2cc1OC)C(C)(C)C.

What is the InChIKey of N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CKIXAIAPGBUBJH-XTRUXJDCSA-N. The full InChI is InChI=1S/C38H52ClN9O4/c1-23(40-5)35(49)45-33(38(2,3)4)37(51)48-13-7-8-31(48)36(50)44-29-19-26-28(20-32(29)52-6)41-22-42-34(26)43-25-11-12-30(27(39)18-25)47-16-14-46(15-17-47)21-24-9-10-24/h11-12,18-20,22-24,31,33,40H,7-10,13-17,21H2,1-6H3,(H,44,50)(H,45,49)(H,41,42,43)/t23-,31?,33+/m0/s1.

What are the key properties of N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 734.35 g/mol, XLogP of 4.64, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140610828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).