3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

C28H23FN8O2 — CID 135256679

IUPAC3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cccnc5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H23FN8O2/c1-17-10-24(36-21-4-3-9-30-16-21)37-27(35-17)20-11-22(29)26(33-15-20)28(38)34-13-18-5-7-23(31-12-18)19-6-8-25(39-2)32-14-19/h3-12,14-16H,13H2,1-2H3,(H,34,38)(H,35,36,37)
InChIKeyQTABTLMMQBSERG-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.52
Rot. Bonds8

About 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256679) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID135256679
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cccnc5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H23FN8O2/c1-17-10-24(36-21-4-3-9-30-16-21)37-27(35-17)20-11-22(29)26(33-15-20)28(38)34-13-18-5-7-23(31-12-18)19-6-8-25(39-2)32-14-19/h3-12,14-16H,13H2,1-2H3,(H,34,38)(H,35,36,37)
InChIKeyQTABTLMMQBSERG-UHFFFAOYSA-N
XLogP4.52
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide 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 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256679) is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is COc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cccnc5)n4)cc3F)cn2)cn1.
What is the InChIKey of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is QTABTLMMQBSERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-17-10-24(36-21-4-3-9-30-16-21)37-27(35-17)20-11-22(29)26(33-15-20)28(38)34-13-18-5-7-23(31-12-18)19-6-8-25(39-2)32-14-19/h3-12,14-16H,13H2,1-2H3,(H,34,38)(H,35,36,37).
What are the key properties of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).