5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide

C26H30F2N8O — CID 89109454

IUPAC5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide
SMILESC=NN(C)/N=C(\N)c1ccc(-c2cc(F)c(OCC3CCN(c4ncc(CC)cn4)CC3)c(F)c2)cn1
InChIInChI=1S/C26H30F2N8O/c1-4-17-13-32-26(33-14-17)36-9-7-18(8-10-36)16-37-24-21(27)11-20(12-22(24)28)19-5-6-23(31-15-19)25(29)34-35(3)30-2/h5-6,11-15,18H,2,4,7-10,16H2,1,3H3,(H2,29,34)
InChIKeyXGRRVDNRLHPBCZ-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.84
Rot. Bonds9

About 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide

5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide (PubChem CID 89109454) has the molecular formula C26H30F2N8O and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide.

Molecular Properties

Compound Name5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide
PubChem CID89109454
Molecular FormulaC26H30F2N8O
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Name5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide
SMILESC=NN(C)/N=C(\N)c1ccc(-c2cc(F)c(OCC3CCN(c4ncc(CC)cn4)CC3)c(F)c2)cn1
InChIInChI=1S/C26H30F2N8O/c1-4-17-13-32-26(33-14-17)36-9-7-18(8-10-36)16-37-24-21(27)11-20(12-22(24)28)19-5-6-23(31-15-19)25(29)34-35(3)30-2/h5-6,11-15,18H,2,4,7-10,16H2,1,3H3,(H2,29,34)
InChIKeyXGRRVDNRLHPBCZ-UHFFFAOYSA-N
XLogP3.84
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide?
The IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide (CID 89109454) is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide.
What is the SMILES notation for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide?
The canonical SMILES for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide is C=NN(C)/N=C(\N)c1ccc(-c2cc(F)c(OCC3CCN(c4ncc(CC)cn4)CC3)c(F)c2)cn1.
What is the InChIKey of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide?
The InChIKey is XGRRVDNRLHPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8O/c1-4-17-13-32-26(33-14-17)36-9-7-18(8-10-36)16-37-24-21(27)11-20(12-22(24)28)19-5-6-23(31-15-19)25(29)34-35(3)30-2/h5-6,11-15,18H,2,4,7-10,16H2,1,3H3,(H2,29,34).
What are the key properties of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide?
5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide has a molecular weight of 508.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-N'-[methyl-(methylideneamino)amino]pyridine-2-carboximidamide is sourced from PubChem (CID 89109454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).