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

C28H22F2N8O2 — CID 135256737

IUPAC3,6-difluoro-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)c3nc(F)c(-c4ncc(C)c(Nc5cccnc5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H22F2N8O2/c1-16-11-34-27(38-26(16)36-19-4-3-9-31-15-19)20-10-21(29)24(37-25(20)30)28(39)35-13-17-5-7-22(32-12-17)18-6-8-23(40-2)33-14-18/h3-12,14-15H,13H2,1-2H3,(H,35,39)(H,34,36,38)
InChIKeyBMSSHPFNMIXVQW-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.66
Rot. Bonds8

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

3,6-difluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256737) has the molecular formula C28H22F2N8O2 and a molecular weight of 540.53 g/mol. Its IUPAC name is 3,6-difluoro-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 Name3,6-difluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID135256737
Molecular FormulaC28H22F2N8O2
Molecular Weight540.53 g/mol
Exact Mass540.18
IUPAC Name3,6-difluoro-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)c3nc(F)c(-c4ncc(C)c(Nc5cccnc5)n4)cc3F)cn2)cn1
InChIInChI=1S/C28H22F2N8O2/c1-16-11-34-27(38-26(16)36-19-4-3-9-31-15-19)20-10-21(29)24(37-25(20)30)28(39)35-13-17-5-7-22(32-12-17)18-6-8-23(40-2)33-14-18/h3-12,14-15H,13H2,1-2H3,(H,35,39)(H,34,36,38)
InChIKeyBMSSHPFNMIXVQW-UHFFFAOYSA-N
XLogP4.66
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.66
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 3,6-difluoro-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 3,6-difluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256737) is 3,6-difluoro-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 3,6-difluoro-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 3,6-difluoro-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)c3nc(F)c(-c4ncc(C)c(Nc5cccnc5)n4)cc3F)cn2)cn1.
What is the InChIKey of 3,6-difluoro-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 BMSSHPFNMIXVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8O2/c1-16-11-34-27(38-26(16)36-19-4-3-9-31-15-19)20-10-21(29)24(37-25(20)30)28(39)35-13-17-5-7-22(32-12-17)18-6-8-23(40-2)33-14-18/h3-12,14-15H,13H2,1-2H3,(H,35,39)(H,34,36,38).
What are the key properties of 3,6-difluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?
3,6-difluoro-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 540.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-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 135256737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).