N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine

C22H18FN7OS — CID 167318847

IUPACN-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCSc1ncc2ncnc(Nc3cc(C)c(Oc4ccc5c(c4)ncn5C)cc3F)c2n1
InChIInChI=1S/C22H18FN7OS/c1-12-6-15(28-21-20-17(25-10-26-21)9-24-22(29-20)32-3)14(23)8-19(12)31-13-4-5-18-16(7-13)27-11-30(18)2/h4-11H,1-3H3,(H,25,26,28)
InChIKeyIZGFIXQKZYMGTO-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.01
Rot. Bonds5

About N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine

N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318847) has the molecular formula C22H18FN7OS and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318847
Molecular FormulaC22H18FN7OS
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC NameN-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCSc1ncc2ncnc(Nc3cc(C)c(Oc4ccc5c(c4)ncn5C)cc3F)c2n1
InChIInChI=1S/C22H18FN7OS/c1-12-6-15(28-21-20-17(25-10-26-21)9-24-22(29-20)32-3)14(23)8-19(12)31-13-4-5-18-16(7-13)27-11-30(18)2/h4-11H,1-3H3,(H,25,26,28)
InChIKeyIZGFIXQKZYMGTO-UHFFFAOYSA-N
XLogP5.01
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
CID 167318784
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 162428845
1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
CID 167268318
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 170984037
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 174225281
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927906
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (CID 167318847) is N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is CSc1ncc2ncnc(Nc3cc(C)c(Oc4ccc5c(c4)ncn5C)cc3F)c2n1.
What is the InChIKey of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is IZGFIXQKZYMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7OS/c1-12-6-15(28-21-20-17(25-10-26-21)9-24-22(29-20)32-3)14(23)8-19(12)31-13-4-5-18-16(7-13)27-11-30(18)2/h4-11H,1-3H3,(H,25,26,28).
What are the key properties of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 447.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).