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

C27H36ClN5O2 — CID 143607501

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

(2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one (PubChem CID 143607501) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
• PubChem CID: 143607501
• Molecular Formula: C27H36ClN5O2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.26
• IUPAC Name: (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
• SMILES: C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C27H36ClN5O2/c1-19-2-7-24-25(19)26(31-18-30-24)32-12-14-33(15-13-32)27(34)23(20-3-5-21(28)6-4-20)8-11-29-22-9-16-35-17-10-22/h3-6,18-19,22-23,29H,2,7-17H2,1H3/t19-,23-/m1/s1
• InChIKey: SGIWLVCOIBKXFY-AUSIDOKSSA-N
• XLogP: 3.77
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one (CID 143607501) is (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one.

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

The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNC4CCOCC4)c4ccc(Cl)cc4)CC3)c21.

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

The InChIKey is SGIWLVCOIBKXFY-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-19-2-7-24-25(19)26(31-18-30-24)32-12-14-33(15-13-32)27(34)23(20-3-5-21(28)6-4-20)8-11-29-22-9-16-35-17-10-22/h3-6,18-19,22-23,29H,2,7-17H2,1H3/t19-,23-/m1/s1.

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

(2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one has a molecular weight of 498.07 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one is sourced from PubChem (CID 143607501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).