3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

C28H26FN9O2 — CID 135256794

IUPAC3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)NC(=O)c3ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H26FN9O2/c1-15-9-23(35-24-10-16(2)37-38-24)36-27(33-15)20-11-21(29)26(32-14-20)28(39)34-17(3)18-5-7-22(30-12-18)19-6-8-25(40-4)31-13-19/h5-14,17H,1-4H3,(H,34,39)(H2,33,35,36,37,38)
InChIKeyXCUOXQRNWNSQKQ-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.72
Rot. Bonds8

About 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256794) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID135256794
Molecular FormulaC28H26FN9O2
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)NC(=O)c3ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H26FN9O2/c1-15-9-23(35-24-10-16(2)37-38-24)36-27(33-15)20-11-21(29)26(32-14-20)28(39)34-17(3)18-5-7-22(30-12-18)19-6-8-25(40-4)31-13-19/h5-14,17H,1-4H3,(H,34,39)(H2,33,35,36,37,38)
InChIKeyXCUOXQRNWNSQKQ-UHFFFAOYSA-N
XLogP4.72
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256794) is 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is COc1ccc(-c2ccc(C(C)NC(=O)c3ncc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)cc3F)cn2)cn1.
What is the InChIKey of 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is XCUOXQRNWNSQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-15-9-23(35-24-10-16(2)37-38-24)36-27(33-15)20-11-21(29)26(32-14-20)28(39)34-17(3)18-5-7-22(30-12-18)19-6-8-25(40-4)31-13-19/h5-14,17H,1-4H3,(H,34,39)(H2,33,35,36,37,38).
What are the key properties of 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).