7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine

C34H32F2N8O4 — CID 177195661

IUPAC7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCOc1ccc(CNc2ncnc3cc(Nc4nc(F)ccc4F)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C34H32F2N8O4/c1-19-7-11-25-22(17-40-44(25)29-6-4-5-13-47-29)31(19)48-34-30-24(15-28(43-34)42-32-23(35)10-12-27(36)41-32)38-18-39-33(30)37-16-20-8-9-21(45-2)14-26(20)46-3/h7-12,14-15,17-18,29H,4-6,13,16H2,1-3H3,(H,37,38,39)(H,41,42,43)
InChIKeyLJOILCOBKUYZTB-UHFFFAOYSA-N
MW654.68 g/mol
LogP7.22
Rot. Bonds10

About 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine

7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 177195661) has the molecular formula C34H32F2N8O4 and a molecular weight of 654.68 g/mol. Its IUPAC name is 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID177195661
Molecular FormulaC34H32F2N8O4
Molecular Weight654.68 g/mol
Exact Mass654.25
IUPAC Name7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCOc1ccc(CNc2ncnc3cc(Nc4nc(F)ccc4F)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C34H32F2N8O4/c1-19-7-11-25-22(17-40-44(25)29-6-4-5-13-47-29)31(19)48-34-30-24(15-28(43-34)42-32-23(35)10-12-27(36)41-32)38-18-39-33(30)37-16-20-8-9-21(45-2)14-26(20)46-3/h7-12,14-15,17-18,29H,4-6,13,16H2,1-3H3,(H,37,38,39)(H,41,42,43)
InChIKeyLJOILCOBKUYZTB-UHFFFAOYSA-N
XLogP7.22
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241657
7-Methoxy-4-((6-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline
CID 57690964
US10266548, Example 2-53-1
CID 71554229
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
1-Cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694838
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72694839
3-[4-[3-Fluoro-5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694941
3-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
US10266548, Example 24-6
CID 89488589
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 90075639
3-[2-Fluoro-4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90075680
US11247990, Example 384
CID 138715017

Frequently Asked Questions

What is the IUPAC name of 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine (CID 177195661) is 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine is COc1ccc(CNc2ncnc3cc(Nc4nc(F)ccc4F)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.
What is the InChIKey of 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is LJOILCOBKUYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N8O4/c1-19-7-11-25-22(17-40-44(25)29-6-4-5-13-47-29)31(19)48-34-30-24(15-28(43-34)42-32-23(35)10-12-27(36)41-32)38-18-39-33(30)37-16-20-8-9-21(45-2)14-26(20)46-3/h7-12,14-15,17-18,29H,4-6,13,16H2,1-3H3,(H,37,38,39)(H,41,42,43).
What are the key properties of 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine?
7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 654.68 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 177195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).