(2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C29H40Cl2N6O2 — CID 155260579

About (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one

(2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 155260579) has the molecular formula C29H40Cl2N6O2 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one
• PubChem CID: 155260579
• Molecular Formula: C29H40Cl2N6O2
• Molecular Weight: 575.59 g/mol
• Exact Mass: 574.26
• IUPAC Name: (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one
• SMILES: CC(C)N1CCN(CC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C29H40Cl2N6O2/c1-19(2)35-10-8-34(9-11-35)7-6-22(21-4-5-23(30)24(31)17-21)29(39)37-14-12-36(13-15-37)28-26-20(3)16-25(38)27(26)32-18-33-28/h4-5,17-20,22,25,38H,6-16H2,1-3H3/t20-,22-,25-/m1/s1
• InChIKey: JYFARZXXHYSUQB-QFZWGZQFSA-N
• XLogP: 4.17
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 155260579) is (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

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

The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one is CC(C)N1CCN(CC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)c(Cl)c2)CC1.

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

The InChIKey is JYFARZXXHYSUQB-QFZWGZQFSA-N. The full InChI is InChI=1S/C29H40Cl2N6O2/c1-19(2)35-10-8-34(9-11-35)7-6-22(21-4-5-23(30)24(31)17-21)29(39)37-14-12-36(13-15-37)28-26-20(3)16-25(38)27(26)32-18-33-28/h4-5,17-20,22,25,38H,6-16H2,1-3H3/t20-,22-,25-/m1/s1.

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

(2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 575.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 155260579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).