N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide

C30H29FN8O4 — CID 167459449

About N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide

N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide (PubChem CID 167459449) has the molecular formula C30H29FN8O4 and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide
• PubChem CID: 167459449
• Molecular Formula: C30H29FN8O4
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide
• SMILES: COCCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/C30H29FN8O4/c1-42-15-12-38-16-23(18-2-6-20(31)7-3-18)27(40)26(36-38)30(41)35-21-8-4-19(5-9-21)25-24-28(32)33-17-34-29(24)39(37-25)22-10-13-43-14-11-22/h2-9,16-17,22H,10-15H2,1H3,(H,35,41)(H2,32,33,34)
• InChIKey: DDCBRPSSVOWHMX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide (CID 167459449) is N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide is COCCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)n1.

What is the InChIKey of N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide?

The InChIKey is DDCBRPSSVOWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O4/c1-42-15-12-38-16-23(18-2-6-20(31)7-3-18)27(40)26(36-38)30(41)35-21-8-4-19(5-9-21)25-24-28(32)33-17-34-29(24)39(37-25)22-10-13-43-14-11-22/h2-9,16-17,22H,10-15H2,1H3,(H,35,41)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide?

N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 584.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167459449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).