tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate

C36H40ClN9O3 — CID 175226675

About tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate

tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate (PubChem CID 175226675) has the molecular formula C36H40ClN9O3 and a molecular weight of 682.23 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate
• PubChem CID: 175226675
• Molecular Formula: C36H40ClN9O3
• Molecular Weight: 682.23 g/mol
• Exact Mass: 681.29
• IUPAC Name: tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate
• SMILES: Cc1nc(N2CCC(Nc3ncc(Cl)c(-c4cn(C(=O)OC(C)(C)C)c5ccccc45)n3)C2)c2ccc(NC(=O)/C=C/CN(C)C)cc2n1
• InChI: InChI=1S/C36H40ClN9O3/c1-22-39-29-18-23(41-31(47)12-9-16-44(5)6)13-14-26(29)33(40-22)45-17-15-24(20-45)42-34-38-19-28(37)32(43-34)27-21-46(35(48)49-36(2,3)4)30-11-8-7-10-25(27)30/h7-14,18-19,21,24H,15-17,20H2,1-6H3,(H,41,47)(H,38,42,43)/b12-9+
• InChIKey: YCVBJZFJIUESNN-FMIVXFBMSA-N
• XLogP: 6.53
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.23
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate (CID 175226675) is tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate is Cc1nc(N2CCC(Nc3ncc(Cl)c(-c4cn(C(=O)OC(C)(C)C)c5ccccc45)n3)C2)c2ccc(NC(=O)/C=C/CN(C)C)cc2n1.

What is the InChIKey of tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate?

The InChIKey is YCVBJZFJIUESNN-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H40ClN9O3/c1-22-39-29-18-23(41-31(47)12-9-16-44(5)6)13-14-26(29)33(40-22)45-17-15-24(20-45)42-34-38-19-28(37)32(43-34)27-21-46(35(48)49-36(2,3)4)30-11-8-7-10-25(27)30/h7-14,18-19,21,24H,15-17,20H2,1-6H3,(H,41,47)(H,38,42,43)/b12-9+.

What are the key properties of tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate?

tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate has a molecular weight of 682.23 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-chloro-2-[[1-[7-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylquinazolin-4-yl]pyrrolidin-3-yl]amino]pyrimidin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 175226675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).