4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine

C32H30FN9O4 — CID 177195645

IUPAC4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCOc1ccc(CNc2ncnc3cc(Nc4cnccn4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C32H30FN9O4/c1-43-20-7-6-19(25(13-20)44-2)15-36-31-29-23(37-18-38-31)14-26(40-27-17-34-10-11-35-27)41-32(29)46-30-21-16-39-42(24(21)9-8-22(30)33)28-5-3-4-12-45-28/h6-11,13-14,16-18,28H,3-5,12,15H2,1-2H3,(H,35,40,41)(H,36,37,38)
InChIKeyVFQMUMQHOVTGSP-UHFFFAOYSA-N
MW623.65 g/mol
LogP6.17
Rot. Bonds10

About 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine

4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 177195645) has the molecular formula C32H30FN9O4 and a molecular weight of 623.65 g/mol. Its IUPAC name is 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID177195645
Molecular FormulaC32H30FN9O4
Molecular Weight623.65 g/mol
Exact Mass623.24
IUPAC Name4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCOc1ccc(CNc2ncnc3cc(Nc4cnccn4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C32H30FN9O4/c1-43-20-7-6-19(25(13-20)44-2)15-36-31-29-23(37-18-38-31)14-26(40-27-17-34-10-11-35-27)41-32(29)46-30-21-16-39-42(24(21)9-8-22(30)33)28-5-3-4-12-45-28/h6-11,13-14,16-18,28H,3-5,12,15H2,1-2H3,(H,35,40,41)(H,36,37,38)
InChIKeyVFQMUMQHOVTGSP-UHFFFAOYSA-N
XLogP6.17
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine with MolForge

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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
3-[(7-Methoxy-4-quinolyl)oxymethyl]-6-phenyl[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406577
N-[4-[(5,7-dimethoxyquinazolin-4-yl)amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135367787
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]ethane-1,2-diamine
CID 89534049
2-[4-(5,7-dimethoxyquinazolin-4-yl)oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57399985
N-[4-(5,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 145968699
7-methoxy-N-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinolin-4-amine
CID 25064072
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
US10266548, Example 38-2
CID 71554402
N-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-N-(pyrimidin-2-ylmethyl)-1,5-naphthyridin-2-amine
CID 71558884

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine (CID 177195645) is 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine is COc1ccc(CNc2ncnc3cc(Nc4cnccn4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.
What is the InChIKey of 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is VFQMUMQHOVTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O4/c1-43-20-7-6-19(25(13-20)44-2)15-36-31-29-23(37-18-38-31)14-26(40-27-17-34-10-11-35-27)41-32(29)46-30-21-16-39-42(24(21)9-8-22(30)33)28-5-3-4-12-45-28/h6-11,13-14,16-18,28H,3-5,12,15H2,1-2H3,(H,35,40,41)(H,36,37,38).
What are the key properties of 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 623.65 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-7-N-pyrazin-2-ylpyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 177195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).