4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline

C17H15FN4S — CID 141205506

IUPAC4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline
SMILESC#Cc1cc(F)c(N)cc1C1=Cc2cnc(SC)nc2N(C)C1
InChIInChI=1S/C17H15FN4S/c1-4-10-6-14(18)15(19)7-13(10)12-5-11-8-20-17(23-3)21-16(11)22(2)9-12/h1,5-8H,9,19H2,2-3H3
InChIKeyKIAKYIDAUAXVQB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds2

About 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline

4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline (PubChem CID 141205506) has the molecular formula C17H15FN4S and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline.

Molecular Properties

Compound Name4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline
PubChem CID141205506
Molecular FormulaC17H15FN4S
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC Name4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline
SMILESC#Cc1cc(F)c(N)cc1C1=Cc2cnc(SC)nc2N(C)C1
InChIInChI=1S/C17H15FN4S/c1-4-10-6-14(18)15(19)7-13(10)12-5-11-8-20-17(23-3)21-16(11)22(2)9-12/h1,5-8H,9,19H2,2-3H3
InChIKeyKIAKYIDAUAXVQB-UHFFFAOYSA-N
XLogP2.89
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine
CID 172701811
2-fluoro-4-methyl-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)aniline
CID 169074858
6-methyl-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 67821056
2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 142733070
[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905065
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118164450
2-[8-[(1R,2S)-2-methylcyclopentyl]-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl]ethanol
CID 134272351
1-(2-fluoroethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540326
5-fluoro-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 21077592
[4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905055
1-methyl-3-(2-methylphenyl)-8-methylsulfanyl-5H-pyrimido[4,5-e][1,3,4]oxadiazepine
CID 142897456
5-chloro-2-ethynyl-4-fluoroaniline
CID 10997459

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline?
The IUPAC name of 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline (CID 141205506) is 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline.
What is the SMILES notation for 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline?
The canonical SMILES for 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline is C#Cc1cc(F)c(N)cc1C1=Cc2cnc(SC)nc2N(C)C1.
What is the InChIKey of 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline?
The InChIKey is KIAKYIDAUAXVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4S/c1-4-10-6-14(18)15(19)7-13(10)12-5-11-8-20-17(23-3)21-16(11)22(2)9-12/h1,5-8H,9,19H2,2-3H3.
What are the key properties of 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline?
4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline has a molecular weight of 326.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-fluoro-5-(8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 141205506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).