N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine

C25H20N8OS — CID 166927641

IUPACN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1ncc(-c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)s1
InChIInChI=1S/C25H20N8OS/c1-14-8-16(4-7-21(14)34-17-5-6-20-18(9-17)30-13-33(20)3)31-25-23-19(28-12-29-25)10-27-24(32-23)22-11-26-15(2)35-22/h4-13H,1-3H3,(H,28,29,31)
InChIKeyCIUARVKHRDRWRR-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.58
Rot. Bonds5

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927641) has the molecular formula C25H20N8OS and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927641
Molecular FormulaC25H20N8OS
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC NameN-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1ncc(-c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)s1
InChIInChI=1S/C25H20N8OS/c1-14-8-16(4-7-21(14)34-17-5-6-20-18(9-17)30-13-33(20)3)31-25-23-19(28-12-29-25)10-27-24(32-23)22-11-26-15(2)35-22/h4-13H,1-3H3,(H,28,29,31)
InChIKeyCIUARVKHRDRWRR-UHFFFAOYSA-N
XLogP5.58
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.58
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-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 166927641) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cc1ncc(-c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)s1.
What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is CIUARVKHRDRWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8OS/c1-14-8-16(4-7-21(14)34-17-5-6-20-18(9-17)30-13-33(20)3)31-25-23-19(28-12-29-25)10-27-24(32-23)22-11-26-15(2)35-22/h4-13H,1-3H3,(H,28,29,31).
What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 480.56 g/mol, XLogP of 5.58, 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-(2-methyl-1,3-thiazol-5-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).