[(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

C31H39N7O4 — CID 142498514

About [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498514) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498514
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccc(CN5CCCCC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H39N7O4/c1-40-25-15-23(16-26(41-2)29(25)42-3)37-18-27(32-20-37)33-31-34-28-21(17-36-12-5-4-6-13-36)9-7-11-24(28)30(35-31)38-14-8-10-22(38)19-39/h7,9,11,15-16,18,20,22,39H,4-6,8,10,12-14,17,19H2,1-3H3,(H,33,34,35)/t22-/m0/s1
• InChIKey: BLAJQSVIMUOMLX-QFIPXVFZSA-N
• XLogP: 4.53
• TPSA: 110.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 142498514) is [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccc(CN5CCCCC5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is BLAJQSVIMUOMLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-40-25-15-23(16-26(41-2)29(25)42-3)37-18-27(32-20-37)33-31-34-28-21(17-36-12-5-4-6-13-36)9-7-11-24(28)30(35-31)38-14-8-10-22(38)19-39/h7,9,11,15-16,18,20,22,39H,4-6,8,10,12-14,17,19H2,1-3H3,(H,33,34,35)/t22-/m0/s1.

What are the key properties of [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 573.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[8-(piperidin-1-ylmethyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).