4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C23H20ClN9O2 — CID 166927668

IUPAC4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN(c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2n1)C1CCOC1
InChIInChI=1S/C23H20ClN9O2/c1-32(15-5-7-34-11-15)23-25-10-18-21(31-23)22(28-12-26-18)30-14-2-3-19(17(24)8-14)35-16-4-6-33-20(9-16)27-13-29-33/h2-4,6,8-10,12-13,15H,5,7,11H2,1H3,(H,26,28,30)
InChIKeyXHXODBXHWLVEOM-UHFFFAOYSA-N
MW489.93 g/mol
LogP3.88
Rot. Bonds6

About 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166927668) has the molecular formula C23H20ClN9O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID166927668
Molecular FormulaC23H20ClN9O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCN(c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2n1)C1CCOC1
InChIInChI=1S/C23H20ClN9O2/c1-32(15-5-7-34-11-15)23-25-10-18-21(31-23)22(28-12-26-18)30-14-2-3-19(17(24)8-14)35-16-4-6-33-20(9-16)27-13-29-33/h2-4,6,8-10,12-13,15H,5,7,11H2,1H3,(H,26,28,30)
InChIKeyXHXODBXHWLVEOM-UHFFFAOYSA-N
XLogP3.88
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318601
6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318637
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927873
(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol
CID 167318806
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-fluoroquinazolin-4-amine
CID 91758367
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
CID 157046929
1-[4-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]azepan-1-yl]prop-2-en-1-one
CID 167346208
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
CID 162431802
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine
CID 162431884
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-ethoxyquinazolin-4-amine
CID 157047015
2-[(2R)-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-2-yl]propan-2-ol
CID 167318642

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 166927668) is 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CN(c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2n1)C1CCOC1.
What is the InChIKey of 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is XHXODBXHWLVEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN9O2/c1-32(15-5-7-34-11-15)23-25-10-18-21(31-23)22(28-12-26-18)30-14-2-3-19(17(24)8-14)35-16-4-6-33-20(9-16)27-13-29-33/h2-4,6,8-10,12-13,15H,5,7,11H2,1H3,(H,26,28,30).
What are the key properties of 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 489.93 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-N-methyl-6-N-(oxolan-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166927668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).