8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

C25H26ClFN6O — CID 66760579

IUPAC8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cl
InChIInChI=1S/C25H25FN6O.ClH/c1-2-32-23-18(14-20(24(32)33)17-6-4-3-5-7-17)16-28-25(30-23)29-19-8-9-22(21(26)15-19)31-12-10-27-11-13-31;/h3-9,14-16,27H,2,10-13H2,1H3,(H,28,29,30);1H
InChIKeyBDDIDYADCNFIDL-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.19
Rot. Bonds5

About 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 66760579) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID66760579
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cl
InChIInChI=1S/C25H25FN6O.ClH/c1-2-32-23-18(14-20(24(32)33)17-6-4-3-5-7-17)16-28-25(30-23)29-19-8-9-22(21(26)15-19)31-12-10-27-11-13-31;/h3-9,14-16,27H,2,10-13H2,1H3,(H,28,29,30);1H
InChIKeyBDDIDYADCNFIDL-UHFFFAOYSA-N
XLogP4.19
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 66760579) is 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cl.
What is the InChIKey of 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is BDDIDYADCNFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O.ClH/c1-2-32-23-18(14-20(24(32)33)17-6-4-3-5-7-17)16-28-25(30-23)29-19-8-9-22(21(26)15-19)31-12-10-27-11-13-31;/h3-9,14-16,27H,2,10-13H2,1H3,(H,28,29,30);1H.
What are the key properties of 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 480.98 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 66760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).