1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one

C31H36FN5O4 — CID 157029936

IUPAC1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN(c1nc(-c2cc(OCCOC3CCCCO3)ccn2)nc2c1CCC2)C1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C31H36FN5O4/c1-36(27-11-6-15-37(31(27)38)22-8-4-7-21(32)19-22)30-24-9-5-10-25(24)34-29(35-30)26-20-23(13-14-33-26)39-17-18-41-28-12-2-3-16-40-28/h4,7-8,13-14,19-20,27-28H,2-3,5-6,9-12,15-18H2,1H3
InChIKeyZMRPGISXFCUIIZ-UHFFFAOYSA-N
MW561.66 g/mol
LogP4.72
Rot. Bonds9

About 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one

1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 157029936) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID157029936
Molecular FormulaC31H36FN5O4
Molecular Weight561.66 g/mol
Exact Mass561.28
IUPAC Name1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN(c1nc(-c2cc(OCCOC3CCCCO3)ccn2)nc2c1CCC2)C1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C31H36FN5O4/c1-36(27-11-6-15-37(31(27)38)22-8-4-7-21(32)19-22)30-24-9-5-10-25(24)34-29(35-30)26-20-23(13-14-33-26)39-17-18-41-28-12-2-3-16-40-28/h4,7-8,13-14,19-20,27-28H,2-3,5-6,9-12,15-18H2,1H3
InChIKeyZMRPGISXFCUIIZ-UHFFFAOYSA-N
XLogP4.72
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one (CID 157029936) is 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one is CN(c1nc(-c2cc(OCCOC3CCCCO3)ccn2)nc2c1CCC2)C1CCCN(c2cccc(F)c2)C1=O.
What is the InChIKey of 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is ZMRPGISXFCUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-36(27-11-6-15-37(31(27)38)22-8-4-7-21(32)19-22)30-24-9-5-10-25(24)34-29(35-30)26-20-23(13-14-33-26)39-17-18-41-28-12-2-3-16-40-28/h4,7-8,13-14,19-20,27-28H,2-3,5-6,9-12,15-18H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one?
1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 561.66 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[methyl-[2-[4-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 157029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).