N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine

C25H22F3N3O3S — CID 144552718

IUPACN-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
SMILESCS(O)(O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccc(F)c3)n2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-35(32,33)15-17-5-3-7-20(11-17)30-25-29-13-22(28)24(31-25)21-9-8-19(27)12-23(21)34-14-16-4-2-6-18(26)10-16/h2-13,32-33H,14-15H2,1H3,(H,29,30,31)
InChIKeyXTBKRTPDLILXPR-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.76
Rot. Bonds8

About N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine

N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine (PubChem CID 144552718) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
PubChem CID144552718
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC NameN-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
SMILESCS(O)(O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccc(F)c3)n2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-35(32,33)15-17-5-3-7-20(11-17)30-25-29-13-22(28)24(31-25)21-9-8-19(27)12-23(21)34-14-16-4-2-6-18(26)10-16/h2-13,32-33H,14-15H2,1H3,(H,29,30,31)
InChIKeyXTBKRTPDLILXPR-UHFFFAOYSA-N
XLogP6.76
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575973
4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576135
1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
CID 123960177
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123354769
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575734
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937

Frequently Asked Questions

What is the IUPAC name of N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine (CID 144552718) is N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine is CS(O)(O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccc(F)c3)n2)c1.
What is the InChIKey of N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
The InChIKey is XTBKRTPDLILXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-35(32,33)15-17-5-3-7-20(11-17)30-25-29-13-22(28)24(31-25)21-9-8-19(27)12-23(21)34-14-16-4-2-6-18(26)10-16/h2-13,32-33H,14-15H2,1H3,(H,29,30,31).
What are the key properties of N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine?
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine has a molecular weight of 501.53 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 144552718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).