2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C60H75ClN14O8 — CID 167567599

About 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 167567599) has the molecular formula C60H75ClN14O8 and a molecular weight of 1155.80 g/mol. Its IUPAC name is 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167567599
• Molecular Formula: C60H75ClN14O8
• Molecular Weight: 1155.80 g/mol
• Exact Mass: 1154.56
• IUPAC Name: 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(CN5CCCC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(CN5CCCC5)ccc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1
• InChI: InChI=1S/C30H37N7O4.C25H27ClN6O3.C5H11NO/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-17-27(31-19-36)33-29-23-9-8-20(16-35-10-4-5-11-35)13-24(23)32-30(34-29)37-12-6-7-21(37)18-38;1-33-20-11-17(12-21(34-2)23(20)35-3)32-14-22(27-15-32)29-24-18-7-6-16(13-31-8-4-5-9-31)10-19(18)28-25(26)30-24;7-4-5-2-1-3-6-5/h8-9,13-15,17,19,21,38H,4-7,10-12,16,18H2,1-3H3,(H,32,33,34);6-7,10-12,14-15H,4-5,8-9,13H2,1-3H3,(H,28,29,30);5-7H,1-4H2/t21-;;5-/m0.0/s1
• InChIKey: FMHBPNAWRNPRRO-SVDYTIGMSA-N
• XLogP: 8.71
• TPSA: 228.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.80
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 167567599) is 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nc4cc(CN5CCCC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(CN5CCCC5)ccc34)c2)cc(OC)c1OC.OC[C@@H]1CCCN1.

What is the InChIKey of 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is FMHBPNAWRNPRRO-SVDYTIGMSA-N. The full InChI is InChI=1S/C30H37N7O4.C25H27ClN6O3.C5H11NO/c1-39-25-14-22(15-26(40-2)28(25)41-3)36-17-27(31-19-36)33-29-23-9-8-20(16-35-10-4-5-11-35)13-24(23)32-30(34-29)37-12-6-7-21(37)18-38;1-33-20-11-17(12-21(34-2)23(20)35-3)32-14-22(27-15-32)29-24-18-7-6-16(13-31-8-4-5-9-31)10-19(18)28-25(26)30-24;7-4-5-2-1-3-6-5/h8-9,13-15,17,19,21,38H,4-7,10-12,16,18H2,1-3H3,(H,32,33,34);6-7,10-12,14-15H,4-5,8-9,13H2,1-3H3,(H,28,29,30);5-7H,1-4H2/t21-;;5-/m0.0/s1.

What are the key properties of 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1155.80 g/mol, XLogP of 8.71, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(pyrrolidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]quinazolin-4-amine;[(2S)-pyrrolidin-2-yl]methanol;[(2S)-1-[7-(pyrrolidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).