2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C25H33Cl2N5O — CID 139344098

About 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 139344098) has the molecular formula C25H33Cl2N5O and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 139344098
• Molecular Formula: C25H33Cl2N5O
• Molecular Weight: 490.48 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: C[C@@H](Nc1nc(N2CC([C@H]3CCCN(CCO)C3)C2)nc2c1CCC2)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H33Cl2N5O/c1-16(20-8-7-19(26)12-22(20)27)28-24-21-5-2-6-23(21)29-25(30-24)32-14-18(15-32)17-4-3-9-31(13-17)10-11-33/h7-8,12,16-18,33H,2-6,9-11,13-15H2,1H3,(H,28,29,30)/t16-,17+/m1/s1
• InChIKey: OJVZLHSOQLDCCU-SJORKVTESA-N
• XLogP: 4.59
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 139344098) is 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@@H](Nc1nc(N2CC([C@H]3CCCN(CCO)C3)C2)nc2c1CCC2)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is OJVZLHSOQLDCCU-SJORKVTESA-N. The full InChI is InChI=1S/C25H33Cl2N5O/c1-16(20-8-7-19(26)12-22(20)27)28-24-21-5-2-6-23(21)29-25(30-24)32-14-18(15-32)17-4-3-9-31(13-17)10-11-33/h7-8,12,16-18,33H,2-6,9-11,13-15H2,1H3,(H,28,29,30)/t16-,17+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 490.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 139344098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).