N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine

C30H27F3N6O3S — CID 68707826

IUPACN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(-c3cc(N4CCOCC4)nc(CCNc4ccc(C(F)(F)F)cn4)n3)cccc21
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)21-9-10-27(35-20-21)34-13-11-28-36-25(19-29(37-28)38-15-17-42-18-16-38)23-7-4-8-26-24(23)12-14-39(26)43(40,41)22-5-2-1-3-6-22/h1-10,12,14,19-20H,11,13,15-18H2,(H,34,35)
InChIKeyWAPODKHSNLMMNB-UHFFFAOYSA-N
MW608.65 g/mol
LogP5.24
Rot. Bonds8

About N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 68707826) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID68707826
Molecular FormulaC30H27F3N6O3S
Molecular Weight608.65 g/mol
Exact Mass608.18
IUPAC NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(-c3cc(N4CCOCC4)nc(CCNc4ccc(C(F)(F)F)cn4)n3)cccc21
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)21-9-10-27(35-20-21)34-13-11-28-36-25(19-29(37-28)38-15-17-42-18-16-38)23-7-4-8-26-24(23)12-14-39(26)43(40,41)22-5-2-1-3-6-22/h1-10,12,14,19-20H,11,13,15-18H2,(H,34,35)
InChIKeyWAPODKHSNLMMNB-UHFFFAOYSA-N
XLogP5.24
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-ylpropyl)-pyrimidine-2,4-diamine
CID 51031035
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
4-[(18E)-16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,18,20,22-decaen-21-yl]morpholine
CID 134156043
N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide
CID 155518146
2-(1H-Indol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11634899
4-{4-[1-(Methylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244173
6-Methyl-4-{4-[1-(methylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244174
4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 46244258
4-{4-[4-(Methylsulfonyl)piperidin-4-yl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244259

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 68707826) is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine is O=S(=O)(c1ccccc1)n1ccc2c(-c3cc(N4CCOCC4)nc(CCNc4ccc(C(F)(F)F)cn4)n3)cccc21.
What is the InChIKey of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is WAPODKHSNLMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c31-30(32,33)21-9-10-27(35-20-21)34-13-11-28-36-25(19-29(37-28)38-15-17-42-18-16-38)23-7-4-8-26-24(23)12-14-39(26)43(40,41)22-5-2-1-3-6-22/h1-10,12,14,19-20H,11,13,15-18H2,(H,34,35).
What are the key properties of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 608.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 68707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).