7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine

C28H26ClFN6O4 — CID 177195603

IUPAC7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3cc(Cl)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C28H26ClFN6O4/c1-37-17-7-6-16(22(11-17)38-2)13-31-27-25-20(32-15-33-27)12-23(29)35-28(25)40-26-18-14-34-36(21(18)9-8-19(26)30)24-5-3-4-10-39-24/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,31,32,33)
InChIKeyYPYBLYVRDBCHIW-UHFFFAOYSA-N
MW565.01 g/mol
LogP6.29
Rot. Bonds8

About 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine

7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine (PubChem CID 177195603) has the molecular formula C28H26ClFN6O4 and a molecular weight of 565.01 g/mol. Its IUPAC name is 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine
PubChem CID177195603
Molecular FormulaC28H26ClFN6O4
Molecular Weight565.01 g/mol
Exact Mass564.17
IUPAC Name7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3cc(Cl)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C28H26ClFN6O4/c1-37-17-7-6-16(22(11-17)38-2)13-31-27-25-20(32-15-33-27)12-23(29)35-28(25)40-26-18-14-34-36(21(18)9-8-19(26)30)24-5-3-4-10-39-24/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,31,32,33)
InChIKeyYPYBLYVRDBCHIW-UHFFFAOYSA-N
XLogP6.29
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine with MolForge

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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
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 10113430
N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10165834
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10229538
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10279981
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10180188
5-(N-Acetylpiperidin-4-yloxy)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline
CID 44409118
4-(3-Chloro-4-fluoroanilino)-7-(2-methoxyethoxy)-5-(tetrahydropyran-4-yloxy)quinazoline
CID 44409149
N-(3-chloro-4-fluorophenyl)-7-(3-(4-methylpiperazin-1-yl)propoxy)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
CID 44409211
N-(3-chloro-4-fluorophenyl)-5-(1-ethylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine
CID 44409288
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(piperidin-4-yloxy)quinazoline
CID 44409347

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine (CID 177195603) is 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3cc(Cl)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.
What is the InChIKey of 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is YPYBLYVRDBCHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O4/c1-37-17-7-6-16(22(11-17)38-2)13-31-27-25-20(32-15-33-27)12-23(29)35-28(25)40-26-18-14-34-36(21(18)9-8-19(26)30)24-5-3-4-10-39-24/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,31,32,33).
What are the key properties of 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine?
7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 565.01 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177195603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).