4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one

C18H22F2N4O — CID 122632704

IUPAC4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one
SMILESCNc1ccc(-c2ccn(CC3CCC(F)(F)CC3)c(=O)c2)nc1N
InChIInChI=1S/C18H22F2N4O/c1-22-15-3-2-14(23-17(15)21)13-6-9-24(16(25)10-13)11-12-4-7-18(19,20)8-5-12/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H2,21,23)
InChIKeyBXGAEVDQWBSZRA-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.36
Rot. Bonds4

About 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one

4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one (PubChem CID 122632704) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one
PubChem CID122632704
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one
SMILESCNc1ccc(-c2ccn(CC3CCC(F)(F)CC3)c(=O)c2)nc1N
InChIInChI=1S/C18H22F2N4O/c1-22-15-3-2-14(23-17(15)21)13-6-9-24(16(25)10-13)11-12-4-7-18(19,20)8-5-12/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H2,21,23)
InChIKeyBXGAEVDQWBSZRA-UHFFFAOYSA-N
XLogP3.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one?
The IUPAC name of 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one (CID 122632704) is 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one.
What is the SMILES notation for 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one?
The canonical SMILES for 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one is CNc1ccc(-c2ccn(CC3CCC(F)(F)CC3)c(=O)c2)nc1N.
What is the InChIKey of 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one?
The InChIKey is BXGAEVDQWBSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-22-15-3-2-14(23-17(15)21)13-6-9-24(16(25)10-13)11-12-4-7-18(19,20)8-5-12/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H2,21,23).
What are the key properties of 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one?
4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(methylamino)-2-pyridinyl]-1-[(4,4-difluorocyclohexyl)methyl]pyridin-2-one is sourced from PubChem (CID 122632704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).