N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide

C32H35N7O6S — CID 142498586

About N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide

N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide (PubChem CID 142498586) has the molecular formula C32H35N7O6S and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 142498586
• Molecular Formula: C32H35N7O6S
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C32H35N7O6S/c1-43-27-15-24(16-28(44-2)30(27)45-3)38-17-29(33-19-38)35-32-34-26-14-21(20-7-5-8-22(13-20)37-46(4,41)42)10-11-25(26)31(36-32)39-12-6-9-23(39)18-40/h5,7-8,10-11,13-17,19,23,37,40H,6,9,12,18H2,1-4H3,(H,34,35,36)/t23-/m0/s1
• InChIKey: ZJGRMWPWHFCCQU-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 152.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide (CID 142498586) is N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3)c2)cc(OC)c1OC.

What is the InChIKey of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide?

The InChIKey is ZJGRMWPWHFCCQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35N7O6S/c1-43-27-15-24(16-28(44-2)30(27)45-3)38-17-29(33-19-38)35-32-34-26-14-21(20-7-5-8-22(13-20)37-46(4,41)42)10-11-25(26)31(36-32)39-12-6-9-23(39)18-40/h5,7-8,10-11,13-17,19,23,37,40H,6,9,12,18H2,1-4H3,(H,34,35,36)/t23-/m0/s1.

What are the key properties of N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide?

N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide has a molecular weight of 645.74 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 142498586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).