N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine

C14H10F3N4OPS — CID 170358098

IUPACN-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine
SMILESCSc1ncc(C(F)(F)F)c(Nc2c[nH]c3c(P=O)cccc23)n1
InChIInChI=1S/C14H10F3N4OPS/c1-24-13-19-5-8(14(15,16)17)12(21-13)20-9-6-18-11-7(9)3-2-4-10(11)23-22/h2-6,18H,1H3,(H,19,20,21)
InChIKeyVVFDHXWBVWHAJX-UHFFFAOYSA-N
MW370.30 g/mol
LogP4.36
Rot. Bonds4

About N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine

N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine (PubChem CID 170358098) has the molecular formula C14H10F3N4OPS and a molecular weight of 370.30 g/mol. Its IUPAC name is N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine.

Molecular Properties

Compound NameN-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine
PubChem CID170358098
Molecular FormulaC14H10F3N4OPS
Molecular Weight370.30 g/mol
Exact Mass370.03
IUPAC NameN-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine
SMILESCSc1ncc(C(F)(F)F)c(Nc2c[nH]c3c(P=O)cccc23)n1
InChIInChI=1S/C14H10F3N4OPS/c1-24-13-19-5-8(14(15,16)17)12(21-13)20-9-6-18-11-7(9)3-2-4-10(11)23-22/h2-6,18H,1H3,(H,19,20,21)
InChIKeyVVFDHXWBVWHAJX-UHFFFAOYSA-N
XLogP4.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
CID 175462022
2-methylsulfanyl-4-phenyl-5-(trifluoromethyl)pyrimidine
CID 71232496
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylsulfonylindol-7-amine
CID 175560812
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 177309565
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597629
6-fluoro-5-methyl-N-(2-methylphenyl)-2-methylsulfanylpyrimidin-4-amine
CID 14461155
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747
4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 166477358

Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine?
The IUPAC name of N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine (CID 170358098) is N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine.
What is the SMILES notation for N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine?
The canonical SMILES for N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine is CSc1ncc(C(F)(F)F)c(Nc2c[nH]c3c(P=O)cccc23)n1.
What is the InChIKey of N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine?
The InChIKey is VVFDHXWBVWHAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N4OPS/c1-24-13-19-5-8(14(15,16)17)12(21-13)20-9-6-18-11-7(9)3-2-4-10(11)23-22/h2-6,18H,1H3,(H,19,20,21).
What are the key properties of N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine?
N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine has a molecular weight of 370.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-7-phosphoroso-1H-indol-3-amine is sourced from PubChem (CID 170358098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).