4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

C31H37N7O2 — CID 67313084

About 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 67313084) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 67313084
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: CCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCN(CCOC)CC5)cc4)ncc3C#N)cnc12
• InChI: InChI=1S/C31H37N7O2/c1-4-22-6-5-13-38-27(20-33-30(22)38)28-26(18-32)19-34-31(36-28)35-21(2)23-7-9-24(10-8-23)29(39)25-11-14-37(15-12-25)16-17-40-3/h5-10,13,19-21,25,29,39H,4,11-12,14-17H2,1-3H3,(H,34,35,36)/t21-,29?/m0/s1
• InChIKey: FFJORCABNZYSMX-TYKNXJODSA-N
• XLogP: 4.79
• TPSA: 111.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (CID 67313084) is 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is CCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCN(CCOC)CC5)cc4)ncc3C#N)cnc12.

What is the InChIKey of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is FFJORCABNZYSMX-TYKNXJODSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-4-22-6-5-13-38-27(20-33-30(22)38)28-26(18-32)19-34-31(36-28)35-21(2)23-7-9-24(10-8-23)29(39)25-11-14-37(15-12-25)16-17-40-3/h5-10,13,19-21,25,29,39H,4,11-12,14-17H2,1-3H3,(H,34,35,36)/t21-,29?/m0/s1.

What are the key properties of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?

4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 539.68 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67313084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).