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

C22H19N7OS — CID 156821216

IUPACN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCSc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C22H19N7OS/c1-13-8-14(27-21-20-17(24-11-25-21)10-23-22(28-20)31-3)4-7-19(13)30-15-5-6-18-16(9-15)26-12-29(18)2/h4-12H,1-3H3,(H,24,25,27)
InChIKeyRQIABUIUWCAXDD-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.87
Rot. Bonds5

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

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 156821216) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID156821216
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCSc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C22H19N7OS/c1-13-8-14(27-21-20-17(24-11-25-21)10-23-22(28-20)31-3)4-7-19(13)30-15-5-6-18-16(9-15)26-12-29(18)2/h4-12H,1-3H3,(H,24,25,27)
InChIKeyRQIABUIUWCAXDD-UHFFFAOYSA-N
XLogP4.87
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (CID 156821216) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is CSc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1.
What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is RQIABUIUWCAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-13-8-14(27-21-20-17(24-11-25-21)10-23-22(28-20)31-3)4-7-19(13)30-15-5-6-18-16(9-15)26-12-29(18)2/h4-12H,1-3H3,(H,24,25,27).
What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 429.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 156821216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).