2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol

C24H30Cl3N5O — CID 170403653

About 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol

2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol (PubChem CID 170403653) has the molecular formula C24H30Cl3N5O and a molecular weight of 510.90 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol
• PubChem CID: 170403653
• Molecular Formula: C24H30Cl3N5O
• Molecular Weight: 510.90 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol
• SMILES: C[C@@H](Nc1nc(C2=CCN([C@H]3CCCN(CCO)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H30Cl3N5O/c1-16(20-5-4-18(25)13-21(20)26)29-24-22(27)14-28-23(30-24)17-6-9-32(10-7-17)19-3-2-8-31(15-19)11-12-33/h4-6,13-14,16,19,33H,2-3,7-12,15H2,1H3,(H,28,29,30)/t16-,19+/m1/s1
• InChIKey: YYJNEDRAGINFKA-APWZRJJASA-N
• XLogP: 5.16
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol (CID 170403653) is 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol is C[C@@H](Nc1nc(C2=CCN([C@H]3CCCN(CCO)C3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol?

The InChIKey is YYJNEDRAGINFKA-APWZRJJASA-N. The full InChI is InChI=1S/C24H30Cl3N5O/c1-16(20-5-4-18(25)13-21(20)26)29-24-22(27)14-28-23(30-24)17-6-9-32(10-7-17)19-3-2-8-31(15-19)11-12-33/h4-6,13-14,16,19,33H,2-3,7-12,15H2,1H3,(H,28,29,30)/t16-,19+/m1/s1.

What are the key properties of 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol?

2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol has a molecular weight of 510.90 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 170403653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).