N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide

C25H34ClFN6O2 — CID 25172038

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide (PubChem CID 25172038) has the molecular formula C25H34ClFN6O2 and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide
• PubChem CID: 25172038
• Molecular Formula: C25H34ClFN6O2
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide
• SMILES: CC(C)NCCN(Cc1ccc(F)c(Cl)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
• InChI: InChI=1S/C25H34ClFN6O2/c1-16(2)28-6-7-33(14-18-4-5-20(27)19(26)13-18)25(35)32-10-8-31(9-11-32)24-22-17(3)12-21(34)23(22)29-15-30-24/h4-5,13,15-17,21,28,34H,6-12,14H2,1-3H3/t17-,21-/m1/s1
• InChIKey: KRJLJCQAULRKNN-DYESRHJHSA-N
• XLogP: 3.55
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide (CID 25172038) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide is CC(C)NCCN(Cc1ccc(F)c(Cl)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide?

The InChIKey is KRJLJCQAULRKNN-DYESRHJHSA-N. The full InChI is InChI=1S/C25H34ClFN6O2/c1-16(2)28-6-7-33(14-18-4-5-20(27)19(26)13-18)25(35)32-10-8-31(9-11-32)24-22-17(3)12-21(34)23(22)29-15-30-24/h4-5,13,15-17,21,28,34H,6-12,14H2,1-3H3/t17-,21-/m1/s1.

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 505.04 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-[2-(propan-2-ylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 25172038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).