8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C31H41FN6O2 — CID 18375176

IUPAC8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(F)cc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2n1C1CCCCC1
InChIInChI=1S/C31H41FN6O2/c32-28-21-24-22-33-31(35-29(24)38(30(28)39)27-6-2-1-3-7-27)34-25-8-10-26(11-9-25)37-15-12-23(13-16-37)5-4-14-36-17-19-40-20-18-36/h8-11,21-23,27H,1-7,12-20H2,(H,33,34,35)
InChIKeyVVHFOKVLTBFUCB-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.51
Rot. Bonds8

About 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375176) has the molecular formula C31H41FN6O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375176
Molecular FormulaC31H41FN6O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC Name8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(F)cc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2n1C1CCCCC1
InChIInChI=1S/C31H41FN6O2/c32-28-21-24-22-33-31(35-29(24)38(30(28)39)27-6-2-1-3-7-27)34-25-8-10-26(11-9-25)37-15-12-23(13-16-37)5-4-14-36-17-19-40-20-18-36/h8-11,21-23,27H,1-7,12-20H2,(H,33,34,35)
InChIKeyVVHFOKVLTBFUCB-UHFFFAOYSA-N
XLogP5.51
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 18375176) is 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is O=c1c(F)cc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2n1C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VVHFOKVLTBFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O2/c32-28-21-24-22-33-31(35-29(24)38(30(28)39)27-6-2-1-3-7-27)34-25-8-10-26(11-9-25)37-15-12-23(13-16-37)5-4-14-36-17-19-40-20-18-36/h8-11,21-23,27H,1-7,12-20H2,(H,33,34,35).
What are the key properties of 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 548.71 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).