2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine

C25H27ClFN7O — CID 172754404

IUPAC2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine
SMILESCC/N=C1/NC(N)(c2ccc(-n3cnc(Cl)c3)c(OC)c2)NC2=C1CCNC2c1ccc(F)cc1
InChIInChI=1S/C25H27ClFN7O/c1-3-29-24-18-10-11-30-22(15-4-7-17(27)8-5-15)23(18)32-25(28,33-24)16-6-9-19(20(12-16)35-2)34-13-21(26)31-14-34/h4-9,12-14,22,30,32H,3,10-11,28H2,1-2H3,(H,29,33)
InChIKeyKUXOEJXPYJJAST-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.34
Rot. Bonds5

About 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine

2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine (PubChem CID 172754404) has the molecular formula C25H27ClFN7O and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine
PubChem CID172754404
Molecular FormulaC25H27ClFN7O
Molecular Weight495.99 g/mol
Exact Mass495.19
IUPAC Name2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine
SMILESCC/N=C1/NC(N)(c2ccc(-n3cnc(Cl)c3)c(OC)c2)NC2=C1CCNC2c1ccc(F)cc1
InChIInChI=1S/C25H27ClFN7O/c1-3-29-24-18-10-11-30-22(15-4-7-17(27)8-5-15)23(18)32-25(28,33-24)16-6-9-19(20(12-16)35-2)34-13-21(26)31-14-34/h4-9,12-14,22,30,32H,3,10-11,28H2,1-2H3,(H,29,33)
InChIKeyKUXOEJXPYJJAST-UHFFFAOYSA-N
XLogP3.34
TPSA101.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine (CID 172754404) is 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine is CC/N=C1/NC(N)(c2ccc(-n3cnc(Cl)c3)c(OC)c2)NC2=C1CCNC2c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is KUXOEJXPYJJAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O/c1-3-29-24-18-10-11-30-22(15-4-7-17(27)8-5-15)23(18)32-25(28,33-24)16-6-9-19(20(12-16)35-2)34-13-21(26)31-14-34/h4-9,12-14,22,30,32H,3,10-11,28H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine?
2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 495.99 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-ethylimino-8-(4-fluorophenyl)-1,3,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 172754404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).