5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione

C20H15ClFN7O2 — CID 146650920

IUPAC5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione
SMILESCC1(c2cccc(F)c2)NC(=O)c2c(Cl)cc(Nc3ncnc4[nH]ccc34)c(=O)n2N1
InChIInChI=1S/C20H15ClFN7O2/c1-20(10-3-2-4-11(22)7-10)27-18(30)15-13(21)8-14(19(31)29(15)28-20)26-17-12-5-6-23-16(12)24-9-25-17/h2-9,28H,1H3,(H,27,30)(H2,23,24,25,26)
InChIKeyGTEHLGLDMBVAQZ-UHFFFAOYSA-N
MW439.84 g/mol
LogP2.82
Rot. Bonds3

About 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione

5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione (PubChem CID 146650920) has the molecular formula C20H15ClFN7O2 and a molecular weight of 439.84 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione
PubChem CID146650920
Molecular FormulaC20H15ClFN7O2
Molecular Weight439.84 g/mol
Exact Mass439.10
IUPAC Name5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione
SMILESCC1(c2cccc(F)c2)NC(=O)c2c(Cl)cc(Nc3ncnc4[nH]ccc34)c(=O)n2N1
InChIInChI=1S/C20H15ClFN7O2/c1-20(10-3-2-4-11(22)7-10)27-18(30)15-13(21)8-14(19(31)29(15)28-20)26-17-12-5-6-23-16(12)24-9-25-17/h2-9,28H,1H3,(H,27,30)(H2,23,24,25,26)
InChIKeyGTEHLGLDMBVAQZ-UHFFFAOYSA-N
XLogP2.82
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione with MolForge

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Related Compounds

1,5-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-4,8-dione
CID 146651036
6-[(6-amino-5-fluoropyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;hydrochloride
CID 118598694
N-(5-chloro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69190382
N-(2,3,4-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875231
[6-[[3-(3-fluorophenyl)-3,8-dimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl]amino]pyrimidin-4-yl] carbamate
CID 175306238
3-(5-chloro-2-fluorophenyl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 146299202
N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide
CID 146650647
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648691
N-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57096235
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
N-(3-chloro-2-methylphenyl)-6-fluoroquinazolin-4-amine
CID 110434586

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione (CID 146650920) is 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione is CC1(c2cccc(F)c2)NC(=O)c2c(Cl)cc(Nc3ncnc4[nH]ccc34)c(=O)n2N1.
What is the InChIKey of 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione?
The InChIKey is GTEHLGLDMBVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O2/c1-20(10-3-2-4-11(22)7-10)27-18(30)15-13(21)8-14(19(31)29(15)28-20)26-17-12-5-6-23-16(12)24-9-25-17/h2-9,28H,1H3,(H,27,30)(H2,23,24,25,26).
What are the key properties of 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione?
5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione has a molecular weight of 439.84 g/mol, XLogP of 2.82, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluorophenyl)-2-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,3-dihydropyrido[2,1-f][1,2,4]triazine-4,8-dione is sourced from PubChem (CID 146650920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).