2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

C25H31ClFN5O2 — CID 87405660

About 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 87405660) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• PubChem CID: 87405660
• Molecular Formula: C25H31ClFN5O2
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.22
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NCC4CC4)C(C=O)c4ccc(Cl)c(F)c4)CC3)c21
• InChI: InChI=1S/C25H31ClFN5O2/c1-15-10-21(34)23-22(15)25(30-14-29-23)32-8-6-31(7-9-32)24(28-12-16-2-3-16)18(13-33)17-4-5-19(26)20(27)11-17/h4-5,11,13-16,18,21,24,28,34H,2-3,6-10,12H2,1H3/t15-,18?,21-,24?/m1/s1
• InChIKey: RUJCUEIHYLASJZ-AAHXRKQUSA-N
• XLogP: 3.24
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 87405660) is 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NCC4CC4)C(C=O)c4ccc(Cl)c(F)c4)CC3)c21.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The InChIKey is RUJCUEIHYLASJZ-AAHXRKQUSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c1-15-10-21(34)23-22(15)25(30-14-29-23)32-8-6-31(7-9-32)24(28-12-16-2-3-16)18(13-33)17-4-5-19(26)20(27)11-17/h4-5,11,13-16,18,21,24,28,34H,2-3,6-10,12H2,1H3/t15-,18?,21-,24?/m1/s1.

What are the key properties of 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal has a molecular weight of 488.01 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 87405660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).