5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide

C29H22FN9O2 — CID 135256690

IUPAC5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cncc(C#N)c5)n4)cc3F)cn2)cn1
InChIInChI=1S/C29H22FN9O2/c1-17-7-25(38-22-8-19(10-31)11-32-16-22)39-28(37-17)21-9-23(30)27(35-15-21)29(40)36-13-18-3-5-24(33-12-18)20-4-6-26(41-2)34-14-20/h3-9,11-12,14-16H,13H2,1-2H3,(H,36,40)(H,37,38,39)
InChIKeyOXIBJHOHHJKEHN-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.39
Rot. Bonds8

About 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide

5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 135256690) has the molecular formula C29H22FN9O2 and a molecular weight of 547.55 g/mol. Its IUPAC name is 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID135256690
Molecular FormulaC29H22FN9O2
Molecular Weight547.55 g/mol
Exact Mass547.19
IUPAC Name5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cncc(C#N)c5)n4)cc3F)cn2)cn1
InChIInChI=1S/C29H22FN9O2/c1-17-7-25(38-22-8-19(10-31)11-32-16-22)39-28(37-17)21-9-23(30)27(35-15-21)29(40)36-13-18-3-5-24(33-12-18)20-4-6-26(41-2)34-14-20/h3-9,11-12,14-16H,13H2,1-2H3,(H,36,40)(H,37,38,39)
InChIKeyOXIBJHOHHJKEHN-UHFFFAOYSA-N
XLogP4.39
TPSA151.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide (CID 135256690) is 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide is COc1ccc(-c2ccc(CNC(=O)c3ncc(-c4nc(C)cc(Nc5cncc(C#N)c5)n4)cc3F)cn2)cn1.
What is the InChIKey of 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is OXIBJHOHHJKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN9O2/c1-17-7-25(38-22-8-19(10-31)11-32-16-22)39-28(37-17)21-9-23(30)27(35-15-21)29(40)36-13-18-3-5-24(33-12-18)20-4-6-26(41-2)34-14-20/h3-9,11-12,14-16H,13H2,1-2H3,(H,36,40)(H,37,38,39).
What are the key properties of 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-cyano-3-pyridinyl)amino]-6-methylpyrimidin-2-yl]-3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 135256690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).