2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C32H37ClN6O — CID 58603444

About 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603444) has the molecular formula C32H37ClN6O and a molecular weight of 557.14 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• PubChem CID: 58603444
• Molecular Formula: C32H37ClN6O
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• SMILES: CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
• InChI: InChI=1S/C32H37ClN6O/c1-2-39(28-12-18-38(19-13-28)22-25-8-14-34-15-9-25)23-26-4-3-5-27(20-26)30-11-17-36-32(37-30)35-16-10-24-6-7-31(40)29(33)21-24/h3-9,11,14-15,17,20-21,28,40H,2,10,12-13,16,18-19,22-23H2,1H3,(H,35,36,37)
• InChIKey: JXCYOUKTNXKJEQ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The IUPAC name of 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603444) is 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCN(Cc2ccncc2)CC1.

What is the InChIKey of 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The InChIKey is JXCYOUKTNXKJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O/c1-2-39(28-12-18-38(19-13-28)22-25-8-14-34-15-9-25)23-26-4-3-5-27(20-26)30-11-17-36-32(37-30)35-16-10-24-6-7-31(40)29(33)21-24/h3-9,11,14-15,17,20-21,28,40H,2,10,12-13,16,18-19,22-23H2,1H3,(H,35,36,37).

What are the key properties of 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 557.14 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-[[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).