(2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C29H40ClN5O3 — CID 70310496

About (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

(2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 70310496) has the molecular formula C29H40ClN5O3 and a molecular weight of 542.12 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 70310496
• Molecular Formula: C29H40ClN5O3
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.28
• IUPAC Name: (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• SMILES: C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNC(CO)C4CCOCC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C29H40ClN5O3/c1-20-2-7-25-27(20)28(33-19-32-25)34-12-14-35(15-13-34)29(37)24(21-3-5-23(30)6-4-21)8-11-31-26(18-36)22-9-16-38-17-10-22/h3-6,19-20,22,24,26,31,36H,2,7-18H2,1H3/t20-,24-,26?/m1/s1
• InChIKey: JCNZGFKKMLOXSI-OTJWKRSZSA-N
• XLogP: 3.38
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 70310496) is (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNC(CO)C4CCOCC4)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The InChIKey is JCNZGFKKMLOXSI-OTJWKRSZSA-N. The full InChI is InChI=1S/C29H40ClN5O3/c1-20-2-7-25-27(20)28(33-19-32-25)34-12-14-35(15-13-34)29(37)24(21-3-5-23(30)6-4-21)8-11-31-26(18-36)22-9-16-38-17-10-22/h3-6,19-20,22,24,26,31,36H,2,7-18H2,1H3/t20-,24-,26?/m1/s1.

What are the key properties of (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

(2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 542.12 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chlorophenyl)-4-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70310496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).