(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one

C26H34ClN5O3 — CID 24788739

About (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one (PubChem CID 24788739) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
• PubChem CID: 24788739
• Molecular Formula: C26H34ClN5O3
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.24
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C26H34ClN5O3/c1-17-14-22(33)24-23(17)25(30-16-29-24)31-8-10-32(11-9-31)26(34)21(18-2-4-19(27)5-3-18)15-28-20-6-12-35-13-7-20/h2-5,16-17,20-22,28,33H,6-15H2,1H3/t17-,21-,22-/m1/s1
• InChIKey: UVHCRURXEOGIOT-ZPMCFJSWSA-N
• XLogP: 2.87
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one (CID 24788739) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?

The InChIKey is UVHCRURXEOGIOT-ZPMCFJSWSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-17-14-22(33)24-23(17)25(30-16-29-24)31-8-10-32(11-9-31)26(34)21(18-2-4-19(27)5-3-18)15-28-20-6-12-35-13-7-20/h2-5,16-17,20-22,28,33H,6-15H2,1H3/t17-,21-,22-/m1/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one has a molecular weight of 500.04 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one is sourced from PubChem (CID 24788739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).