N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine

C21H18N8O2S — CID 158530798

IUPACN-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)=O)nc23)ccc1Oc1cnc2c(c1)ncn2C
InChIInChI=1S/C21H18N8O2S/c1-12-6-13(27-19-18-16(24-10-25-19)9-23-21(28-18)32(3)30)4-5-17(12)31-14-7-15-20(22-8-14)29(2)11-26-15/h4-11H,1-3H3,(H,24,25,27)
InChIKeyHNIMGGCDVLDDSQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.28
Rot. Bonds5

About N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 158530798) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID158530798
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC NameN-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)=O)nc23)ccc1Oc1cnc2c(c1)ncn2C
InChIInChI=1S/C21H18N8O2S/c1-12-6-13(27-19-18-16(24-10-25-19)9-23-21(28-18)32(3)30)4-5-17(12)31-14-7-15-20(22-8-14)29(2)11-26-15/h4-11H,1-3H3,(H,24,25,27)
InChIKeyHNIMGGCDVLDDSQ-UHFFFAOYSA-N
XLogP3.28
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
CID 170984032
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
N-[(E)-3-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enyl]prop-2-enamide
CID 176949786
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661
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-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine (CID 158530798) is N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(S(C)=O)nc23)ccc1Oc1cnc2c(c1)ncn2C.
What is the InChIKey of N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is HNIMGGCDVLDDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-12-6-13(27-19-18-16(24-10-25-19)9-23-21(28-18)32(3)30)4-5-17(12)31-14-7-15-20(22-8-14)29(2)11-26-15/h4-11H,1-3H3,(H,24,25,27).
What are the key properties of N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 446.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).