2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

C25H24ClFN6O2 — CID 50914380

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)COCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H24ClFN6O2/c1-32(2)24-19-13-35-12-18(15-4-6-16(27)7-5-15)23(19)30-25(31-24)29-17-8-9-20(21(10-17)34-3)33-11-22(26)28-14-33/h4-11,14,18H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyOPNOMZKAZKNMIY-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.94
Rot. Bonds6

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50914380) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
PubChem CID50914380
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)COCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H24ClFN6O2/c1-32(2)24-19-13-35-12-18(15-4-6-16(27)7-5-15)23(19)30-25(31-24)29-17-8-9-20(21(10-17)34-3)33-11-22(26)28-14-33/h4-11,14,18H,12-13H2,1-3H3,(H,29,30,31)
InChIKeyOPNOMZKAZKNMIY-UHFFFAOYSA-N
XLogP4.94
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 50914380) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)COCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is OPNOMZKAZKNMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-32(2)24-19-13-35-12-18(15-4-6-16(27)7-5-15)23(19)30-25(31-24)29-17-8-9-20(21(10-17)34-3)33-11-22(26)28-14-33/h4-11,14,18H,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 494.96 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50914380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).