6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one

C18H18F2N5O+ — CID 164529693

IUPAC6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one
SMILESCn1c(=O)c(-c2c(F)ccc(N)c2F)cc2c[nH+]c(NCC3CC3)nc21
InChIInChI=1S/C18H17F2N5O/c1-25-16-10(8-23-18(24-16)22-7-9-2-3-9)6-11(17(25)26)14-12(19)4-5-13(21)15(14)20/h4-6,8-9H,2-3,7,21H2,1H3,(H,22,23,24)/p+1
InChIKeyCQGILXKDIPTHKB-UHFFFAOYSA-O
MW358.37 g/mol
LogP2.10
Rot. Bonds4

About 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one

6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one (PubChem CID 164529693) has the molecular formula C18H18F2N5O+ and a molecular weight of 358.37 g/mol. Its IUPAC name is 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one.

Molecular Properties

Compound Name6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one
PubChem CID164529693
Molecular FormulaC18H18F2N5O+
Molecular Weight358.37 g/mol
Exact Mass358.15
IUPAC Name6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one
SMILESCn1c(=O)c(-c2c(F)ccc(N)c2F)cc2c[nH+]c(NCC3CC3)nc21
InChIInChI=1S/C18H17F2N5O/c1-25-16-10(8-23-18(24-16)22-7-9-2-3-9)6-11(17(25)26)14-12(19)4-5-13(21)15(14)20/h4-6,8-9H,2-3,7,21H2,1H3,(H,22,23,24)/p+1
InChIKeyCQGILXKDIPTHKB-UHFFFAOYSA-O
XLogP2.10
TPSA87.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(3-amino-2,6-difluorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170437515
N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 169291200
2-[(4-aminocyclohexyl)methylamino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 142118156
tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 164529616
N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291172
tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 164529624
tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate
CID 164529662
N-[3-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclobutyl]acetamide
CID 164529666
tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
CID 169291173
N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 56955962
N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide
CID 164529707
2-(cyclopropylmethylamino)-5-(3-fluoro-4-hydroxyphenyl)-3-methylpyrimidin-4-one
CID 68518200

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one?
The IUPAC name of 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one (CID 164529693) is 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one.
What is the SMILES notation for 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one?
The canonical SMILES for 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one is Cn1c(=O)c(-c2c(F)ccc(N)c2F)cc2c[nH+]c(NCC3CC3)nc21.
What is the InChIKey of 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one?
The InChIKey is CQGILXKDIPTHKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F2N5O/c1-25-16-10(8-23-18(24-16)22-7-9-2-3-9)6-11(17(25)26)14-12(19)4-5-13(21)15(14)20/h4-6,8-9H,2-3,7,21H2,1H3,(H,22,23,24)/p+1.
What are the key properties of 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one?
6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one has a molecular weight of 358.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2,6-difluorophenyl)-2-(cyclopropylmethylamino)-8-methylpyrido[2,3-d]pyrimidin-3-ium-7-one is sourced from PubChem (CID 164529693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).