6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

C29H27FN8O2 — CID 135256907

IUPAC6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESC=N/C(=C\C=C(/C)CNC(=O)c1ccc(-c2ncc(C)c(Nc3cccnc3)n2)c(F)n1)c1ccc(OC)nc1
InChIInChI=1S/C29H27FN8O2/c1-18(7-10-23(31-3)20-8-12-25(40-4)33-16-20)14-35-29(39)24-11-9-22(26(30)37-24)28-34-15-19(2)27(38-28)36-21-6-5-13-32-17-21/h5-13,15-17H,3,14H2,1-2,4H3,(H,35,39)(H,34,36,38)/b18-7+,23-10-
InChIKeyJGLKNEDSIDJLOR-UZCFRJSYSA-N
MW538.59 g/mol
LogP4.95
Rot. Bonds10

About 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256907) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID135256907
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESC=N/C(=C\C=C(/C)CNC(=O)c1ccc(-c2ncc(C)c(Nc3cccnc3)n2)c(F)n1)c1ccc(OC)nc1
InChIInChI=1S/C29H27FN8O2/c1-18(7-10-23(31-3)20-8-12-25(40-4)33-16-20)14-35-29(39)24-11-9-22(26(30)37-24)28-34-15-19(2)27(38-28)36-21-6-5-13-32-17-21/h5-13,15-17H,3,14H2,1-2,4H3,(H,35,39)(H,34,36,38)/b18-7+,23-10-
InChIKeyJGLKNEDSIDJLOR-UZCFRJSYSA-N
XLogP4.95
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-6-methyl-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
CID 135256734
3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
CID 135256662
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
6-methoxy-N-methyl-N-pyridin-3-ylpyridine-3-carboxamide
CID 59607054
2-[[5-fluoro-2-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;3-[[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;3-[[5-fluoro-2-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;2-[(5-fluoro-2-pyridin-3-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen
CID 159226508
6-methoxy-N-phenylpyridine-3-carboxamide
CID 44512975
methyl 5-amino-6-(pyridin-3-ylamino)pyridine-2-carboxylate
CID 114404958
N-[4-(2-hydroxyethyl)phenyl]-6-methoxypyridine-3-carboxamide
CID 61221260
benzyl 2-[(6-methoxypyridine-3-carbonyl)amino]acetate
CID 27020385
6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 113323529
4-amino-N-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]benzamide
CID 43822670
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256907) is 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is C=N/C(=C\C=C(/C)CNC(=O)c1ccc(-c2ncc(C)c(Nc3cccnc3)n2)c(F)n1)c1ccc(OC)nc1.
What is the InChIKey of 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is JGLKNEDSIDJLOR-UZCFRJSYSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-18(7-10-23(31-3)20-8-12-25(40-4)33-16-20)14-35-29(39)24-11-9-22(26(30)37-24)28-34-15-19(2)27(38-28)36-21-6-5-13-32-17-21/h5-13,15-17H,3,14H2,1-2,4H3,(H,35,39)(H,34,36,38)/b18-7+,23-10-.
What are the key properties of 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2E,4Z)-5-(6-methoxy-3-pyridinyl)-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).