N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C59H80N10O12S2 — CID 87987429

About N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 87987429) has the molecular formula C59H80N10O12S2 and a molecular weight of 1185.48 g/mol. Its IUPAC name is N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 87987429
• Molecular Formula: C59H80N10O12S2
• Molecular Weight: 1185.48 g/mol
• Exact Mass: 1184.54
• IUPAC Name: N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC.COc1cc2c(N3CCN(N(C=O)c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C30H41N5O6S.C29H39N5O6S/c1-22(2)19-42(37,38)16-6-15-40-29-18-27-26(17-28(29)39-5)30(32-20-31-27)33-11-13-34(14-12-33)35(21-36)24-7-9-25(10-8-24)41-23(3)4;1-5-16-41(36,37)17-6-15-39-27-19-25-24(18-26(27)38-4)28(31-20-30-25)33-11-13-34(14-12-33)29(35)32-22-7-9-23(10-8-22)40-21(2)3/h7-10,17-18,20-23H,6,11-16,19H2,1-5H3;7-10,18-21H,5-6,11-17H2,1-4H3,(H,32,35)
• InChIKey: NEPMDMHVBWSZEG-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 237.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.48
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 87987429) is N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC.COc1cc2c(N3CCN(N(C=O)c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C.

What is the InChIKey of N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is NEPMDMHVBWSZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O6S.C29H39N5O6S/c1-22(2)19-42(37,38)16-6-15-40-29-18-27-26(17-28(29)39-5)30(32-20-31-27)33-11-13-34(14-12-33)35(21-36)24-7-9-25(10-8-24)41-23(3)4;1-5-16-41(36,37)17-6-15-39-27-19-25-24(18-26(27)38-4)28(31-20-30-25)33-11-13-34(14-12-33)29(35)32-22-7-9-23(10-8-22)40-21(2)3/h7-10,17-18,20-23H,6,11-16,19H2,1-5H3;7-10,18-21H,5-6,11-17H2,1-4H3,(H,32,35).

What are the key properties of N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 1185.48 g/mol, XLogP of 8.34, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 87987429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).