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

C28H23FN8O2 — CID 135256664

IUPAC6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ccc(-c4ncc(C)c(Nc5cccnc5)n4)c(F)n3)cn2)cn1
InChIInChI=1S/C28H23FN8O2/c1-17-12-33-27(37-26(17)35-20-4-3-11-30-16-20)21-7-9-23(36-25(21)29)28(38)34-14-18-5-8-22(31-13-18)19-6-10-24(39-2)32-15-19/h3-13,15-16H,14H2,1-2H3,(H,34,38)(H,33,35,37)
InChIKeyGQGLOMODAGFTKW-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.52
Rot. Bonds8

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

6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256664) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID135256664
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3ccc(-c4ncc(C)c(Nc5cccnc5)n4)c(F)n3)cn2)cn1
InChIInChI=1S/C28H23FN8O2/c1-17-12-33-27(37-26(17)35-20-4-3-11-30-16-20)21-7-9-23(36-25(21)29)28(38)34-14-18-5-8-22(31-13-18)19-6-10-24(39-2)32-15-19/h3-13,15-16H,14H2,1-2H3,(H,34,38)(H,33,35,37)
InChIKeyGQGLOMODAGFTKW-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256664) is 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is COc1ccc(-c2ccc(CNC(=O)c3ccc(-c4ncc(C)c(Nc5cccnc5)n4)c(F)n3)cn2)cn1.
What is the InChIKey of 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is GQGLOMODAGFTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-17-12-33-27(37-26(17)35-20-4-3-11-30-16-20)21-7-9-23(36-25(21)29)28(38)34-14-18-5-8-22(31-13-18)19-6-10-24(39-2)32-15-19/h3-13,15-16H,14H2,1-2H3,(H,34,38)(H,33,35,37).
What are the key properties of 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(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 6-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).