2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

C40H46ClF3N8S2 — CID 159095909

IUPAC2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
SMILESCSc1ccc2cc3n(c2c1)CCN(c1nccc(C)n1)C3C(C)C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C20H24N4S.C15H20N2S.C5H2ClF3N2/c1-13(2)19-18-11-15-5-6-16(25-4)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;6-4-10-2-1-3(11-4)5(7,8)9/h5-8,11-13,19H,9-10H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;1-2H
InChIKeyKCQXJOGZLCUQRP-UHFFFAOYSA-N
MW795.45 g/mol
LogP10.49
Rot. Bonds5

About 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (PubChem CID 159095909) has the molecular formula C40H46ClF3N8S2 and a molecular weight of 795.45 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
PubChem CID159095909
Molecular FormulaC40H46ClF3N8S2
Molecular Weight795.45 g/mol
Exact Mass794.29
IUPAC Name2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
SMILESCSc1ccc2cc3n(c2c1)CCN(c1nccc(C)n1)C3C(C)C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C20H24N4S.C15H20N2S.C5H2ClF3N2/c1-13(2)19-18-11-15-5-6-16(25-4)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;6-4-10-2-1-3(11-4)5(7,8)9/h5-8,11-13,19H,9-10H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;1-2H
InChIKeyKCQXJOGZLCUQRP-UHFFFAOYSA-N
XLogP10.49
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.45
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole with MolForge

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Related Compounds

4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 71735265
4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751774
4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751864
N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444314
N-[(3S)-1-cyclopropylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444334
N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444347
N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 162677000
(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 89827883
7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 78163994
1-Isopropyl-7-(methylthio)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 89815961
4-ethyl-N-[5-[4-[1-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]pyridin-2-yl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 91147331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (CID 159095909) is 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is CSc1ccc2cc3n(c2c1)CCN(c1nccc(C)n1)C3C(C)C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.FC(F)(F)c1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The InChIKey is KCQXJOGZLCUQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S.C15H20N2S.C5H2ClF3N2/c1-13(2)19-18-11-15-5-6-16(25-4)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;6-4-10-2-1-3(11-4)5(7,8)9/h5-8,11-13,19H,9-10H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;1-2H.
What are the key properties of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole has a molecular weight of 795.45 g/mol, XLogP of 10.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is sourced from PubChem (CID 159095909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).