N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

C22H19N7O3S — CID 162428954

IUPACN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H19N7O3S/c1-13-8-14(4-7-19(13)32-15-5-6-18-16(9-15)26-12-29(18)2)27-21-20-17(24-11-25-21)10-23-22(28-20)33(3,30)31/h4-12H,1-3H3,(H,24,25,27)
InChIKeyLTQHQDBTLHJQEP-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.55
Rot. Bonds5

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428954) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID162428954
Molecular FormulaC22H19N7O3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H19N7O3S/c1-13-8-14(4-7-19(13)32-15-5-6-18-16(9-15)26-12-29(18)2)27-21-20-17(24-11-25-21)10-23-22(28-20)33(3,30)31/h4-12H,1-3H3,(H,24,25,27)
InChIKeyLTQHQDBTLHJQEP-UHFFFAOYSA-N
XLogP3.55
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (CID 162428954) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is LTQHQDBTLHJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-13-8-14(4-7-19(13)32-15-5-6-18-16(9-15)26-12-29(18)2)27-21-20-17(24-11-25-21)10-23-22(28-20)33(3,30)31/h4-12H,1-3H3,(H,24,25,27).
What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 461.51 g/mol, XLogP of 3.55, 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-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).