1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one

C28H31FN4O — CID 19968928

About 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one

1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 19968928) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 19968928
• Molecular Formula: C28H31FN4O
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.25
• IUPAC Name: 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one
• SMILES: O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Nc2ncnc3c2CCC3)cc1
• InChI: InChI=1S/C28H31FN4O/c29-23-9-4-21(5-10-23)18-33-16-14-20(15-17-33)6-13-27(34)22-7-11-24(12-8-22)32-28-25-2-1-3-26(25)30-19-31-28/h4-5,7-12,19-20H,1-3,6,13-18H2,(H,30,31,32)
• InChIKey: XITYXRCFDMTWOU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one (CID 19968928) is 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Nc2ncnc3c2CCC3)cc1.

What is the InChIKey of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one?

The InChIKey is XITYXRCFDMTWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c29-23-9-4-21(5-10-23)18-33-16-14-20(15-17-33)6-13-27(34)22-7-11-24(12-8-22)32-28-25-2-1-3-26(25)30-19-31-28/h4-5,7-12,19-20H,1-3,6,13-18H2,(H,30,31,32).

What are the key properties of 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one?

1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 458.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)phenyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 19968928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).