8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C22H26N8O — CID 73387073

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2nncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)
InChIKeyVZBGYKSZEPEEDD-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.03
Rot. Bonds6

About 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73387073) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73387073
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2nncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28)
InChIKeyVZBGYKSZEPEEDD-UHFFFAOYSA-N
XLogP4.03
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73387073) is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-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-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2nncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is VZBGYKSZEPEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-22(2,3)12-25-19-18-15(8-9-23-19)11-24-21(28-18)27-16-7-6-14(10-17(16)31-5)20-29-26-13-30(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)(H,24,27,28).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 418.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73387073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).