2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile

C35H33N9O4 — CID 177195379

About 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile

2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile (PubChem CID 177195379) has the molecular formula C35H33N9O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile
• PubChem CID: 177195379
• Molecular Formula: C35H33N9O4
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile
• SMILES: COc1ccc(CNc2ncnc3cc(Nc4cc(C#N)ccn4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
• InChI: InChI=1S/C35H33N9O4/c1-21-7-10-27-25(19-41-44(27)31-6-4-5-13-47-31)33(21)48-35-32-26(16-30(43-35)42-29-14-22(17-36)11-12-37-29)39-20-40-34(32)38-18-23-8-9-24(45-2)15-28(23)46-3/h7-12,14-16,19-20,31H,4-6,13,18H2,1-3H3,(H,37,42,43)(H,38,39,40)
• InChIKey: AMVXCQHJKUDWFK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 154.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile?

The IUPAC name of 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile (CID 177195379) is 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile?

The canonical SMILES for 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile is COc1ccc(CNc2ncnc3cc(Nc4cc(C#N)ccn4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.

What is the InChIKey of 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile?

The InChIKey is AMVXCQHJKUDWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9O4/c1-21-7-10-27-25(19-41-44(27)31-6-4-5-13-47-31)33(21)48-35-32-26(16-30(43-35)42-29-14-22(17-36)11-12-37-29)39-20-40-34(32)38-18-23-8-9-24(45-2)15-28(23)46-3/h7-12,14-16,19-20,31H,4-6,13,18H2,1-3H3,(H,37,42,43)(H,38,39,40).

What are the key properties of 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile?

2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile has a molecular weight of 643.71 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 177195379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).