2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile

C26H27N7O4 — CID 137363652

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile (PubChem CID 137363652) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
• PubChem CID: 137363652
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCCC4CO)nc4cc(C#N)ccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H27N7O4/c1-35-21-10-18(11-22(36-2)24(21)37-3)32-13-23(28-15-32)30-25-19-7-6-16(12-27)9-20(19)29-26(31-25)33-8-4-5-17(33)14-34/h6-7,9-11,13,15,17,34H,4-5,8,14H2,1-3H3,(H,29,30,31)
• InChIKey: OZORLIMXGCYOGP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 130.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile?

The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile (CID 137363652) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile.

What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile?

The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile is COc1cc(-n2cnc(Nc3nc(N4CCCC4CO)nc4cc(C#N)ccc34)c2)cc(OC)c1OC.

What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile?

The InChIKey is OZORLIMXGCYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-35-21-10-18(11-22(36-2)24(21)37-3)32-13-23(28-15-32)30-25-19-7-6-16(12-27)9-20(19)29-26(31-25)33-8-4-5-17(33)14-34/h6-7,9-11,13,15,17,34H,4-5,8,14H2,1-3H3,(H,29,30,31).

What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile?

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile has a molecular weight of 501.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile is sourced from PubChem (CID 137363652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).