2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

C25H32N8O2 — CID 172843641

IUPAC2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2nncn2C)ccc1C1(N)N=Cc2cc(C)nc(NC(C)C3CCOCC3)c2N1
InChIInChI=1S/C25H32N8O2/c1-15-11-19-13-27-25(26,20-6-5-18(12-21(20)34-4)24-32-28-14-33(24)3)31-22(19)23(29-15)30-16(2)17-7-9-35-10-8-17/h5-6,11-14,16-17,31H,7-10,26H2,1-4H3,(H,29,30)
InChIKeyXCYDXBOKUONBHO-UHFFFAOYSA-N
MW476.59 g/mol
LogP3.03
Rot. Bonds6

About 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 172843641) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID172843641
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2nncn2C)ccc1C1(N)N=Cc2cc(C)nc(NC(C)C3CCOCC3)c2N1
InChIInChI=1S/C25H32N8O2/c1-15-11-19-13-27-25(26,20-6-5-18(12-21(20)34-4)24-32-28-14-33(24)3)31-22(19)23(29-15)30-16(2)17-7-9-35-10-8-17/h5-6,11-14,16-17,31H,7-10,26H2,1-4H3,(H,29,30)
InChIKeyXCYDXBOKUONBHO-UHFFFAOYSA-N
XLogP3.03
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (CID 172843641) is 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2nncn2C)ccc1C1(N)N=Cc2cc(C)nc(NC(C)C3CCOCC3)c2N1.
What is the InChIKey of 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is XCYDXBOKUONBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-15-11-19-13-27-25(26,20-6-5-18(12-21(20)34-4)24-32-28-14-33(24)3)31-22(19)23(29-15)30-16(2)17-7-9-35-10-8-17/h5-6,11-14,16-17,31H,7-10,26H2,1-4H3,(H,29,30).
What are the key properties of 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 476.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 172843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).