4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

C25H24FN5OS — CID 59333801

IUPAC4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(Cc4ccc(F)cc4)n2)CSCC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24FN5OS/c1-16-13-31(15-27-16)23-8-7-19(12-24(23)32-2)28-25-29-21-9-10-33-14-20(21)22(30-25)11-17-3-5-18(26)6-4-17/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,29,30)
InChIKeyNEERCOPBFPHUFM-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.24
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (PubChem CID 59333801) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
PubChem CID59333801
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(Cc4ccc(F)cc4)n2)CSCC3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24FN5OS/c1-16-13-31(15-27-16)23-8-7-19(12-24(23)32-2)28-25-29-21-9-10-33-14-20(21)22(30-25)11-17-3-5-18(26)6-4-17/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,29,30)
InChIKeyNEERCOPBFPHUFM-UHFFFAOYSA-N
XLogP5.24
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-[(3-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46200058
4-[(4-fluorophenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 59333750
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
CID 59278681
methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 59333752
4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one
CID 159509857
5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
CID 90346636
8-(4-fluoro-2-methylphenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53339454
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-piperidin-1-ylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclohexane]-2-amine
CID 71260471
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (CID 59333801) is 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(Cc4ccc(F)cc4)n2)CSCC3)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is NEERCOPBFPHUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-16-13-31(15-27-16)23-8-7-19(12-24(23)32-2)28-25-29-21-9-10-33-14-20(21)22(30-25)11-17-3-5-18(26)6-4-17/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 461.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 59333801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).