2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine

C22H21FN8O — CID 86716759

IUPAC2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccnc4F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C22H21FN8O/c1-32-17-13-25-12-16-19(17)22(31-9-7-24-8-10-31)30-21(29-16)14-4-6-26-18(11-14)28-15-3-2-5-27-20(15)23/h2-6,11-13,24H,7-10H2,1H3,(H,26,28)
InChIKeyTYZSKMHQFGJGAU-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.78
Rot. Bonds5

About 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine

2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine (PubChem CID 86716759) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine.

Molecular Properties

Compound Name2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine
PubChem CID86716759
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccnc4F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C22H21FN8O/c1-32-17-13-25-12-16-19(17)22(31-9-7-24-8-10-31)30-21(29-16)14-4-6-26-18(11-14)28-15-3-2-5-27-20(15)23/h2-6,11-13,24H,7-10H2,1H3,(H,26,28)
InChIKeyTYZSKMHQFGJGAU-UHFFFAOYSA-N
XLogP2.78
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine?
The IUPAC name of 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine (CID 86716759) is 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine.
What is the SMILES notation for 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine?
The canonical SMILES for 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine is COc1cncc2nc(-c3ccnc(Nc4cccnc4F)c3)nc(N3CCNCC3)c12.
What is the InChIKey of 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine?
The InChIKey is TYZSKMHQFGJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-32-17-13-25-12-16-19(17)22(31-9-7-24-8-10-31)30-21(29-16)14-4-6-26-18(11-14)28-15-3-2-5-27-20(15)23/h2-6,11-13,24H,7-10H2,1H3,(H,26,28).
What are the key properties of 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine?
2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine has a molecular weight of 432.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyridin-3-amine is sourced from PubChem (CID 86716759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).