tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

C35H45ClN8O3 — CID 156640258

About tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 156640258) has the molecular formula C35H45ClN8O3 and a molecular weight of 661.25 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 156640258
• Molecular Formula: C35H45ClN8O3
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.33
• IUPAC Name: tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CCC(N(C)C)CC3)nc2c1OC1CC1
• InChI: InChI=1S/C35H45ClN8O3/c1-21-7-10-27-25(20-37-40-27)28(21)29-26(36)19-24-30(31(29)46-23-8-9-23)38-33(43-13-11-22(12-14-43)41(5)6)39-32(24)42-15-17-44(18-16-42)34(45)47-35(2,3)4/h7,10,19-20,22-23H,8-9,11-18H2,1-6H3,(H,37,40)
• InChIKey: PAUUXEVWVWZTLU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 156640258) is tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CCC(N(C)C)CC3)nc2c1OC1CC1.

What is the InChIKey of tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is PAUUXEVWVWZTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN8O3/c1-21-7-10-27-25(20-37-40-27)28(21)29-26(36)19-24-30(31(29)46-23-8-9-23)38-33(43-13-11-22(12-14-43)41(5)6)39-32(24)42-15-17-44(18-16-42)34(45)47-35(2,3)4/h7,10,19-20,22-23H,8-9,11-18H2,1-6H3,(H,37,40).

What are the key properties of tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 661.25 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).