8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C23H27N7O — CID 73386780

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-23(2,3)13-27-21-20-16(8-9-25-21)11-26-22(29-20)28-17-7-6-15(10-19(17)31-5)18-12-24-14-30(18)4/h6-12,14H,13H2,1-5H3,(H,25,27)(H,26,28,29)
InChIKeyIMQPGTJYMZSOEW-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.64
Rot. Bonds6

About 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386780) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386780
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-23(2,3)13-27-21-20-16(8-9-25-21)11-26-22(29-20)28-17-7-6-15(10-19(17)31-5)18-12-24-14-30(18)4/h6-12,14H,13H2,1-5H3,(H,25,27)(H,26,28,29)
InChIKeyIMQPGTJYMZSOEW-UHFFFAOYSA-N
XLogP4.64
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386780) is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is IMQPGTJYMZSOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-23(2,3)13-27-21-20-16(8-9-25-21)11-26-22(29-20)28-17-7-6-15(10-19(17)31-5)18-12-24-14-30(18)4/h6-12,14H,13H2,1-5H3,(H,25,27)(H,26,28,29).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 417.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).