(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C21H27F3N6 — CID 138501796

IUPAC(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H27F3N6/c1-28-9-11-30(12-10-28)18-13-16(26-20(27-18)21(22,23)24)14-29(2)17-7-3-5-15-6-4-8-25-19(15)17/h4,6,8,13,17H,3,5,7,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyGLJXQXDJHIHBQR-KRWDZBQOSA-N
MW420.48 g/mol
LogP3.15
Rot. Bonds4

About (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138501796) has the molecular formula C21H27F3N6 and a molecular weight of 420.48 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID138501796
Molecular FormulaC21H27F3N6
Molecular Weight420.48 g/mol
Exact Mass420.22
IUPAC Name(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H27F3N6/c1-28-9-11-30(12-10-28)18-13-16(26-20(27-18)21(22,23)24)14-29(2)17-7-3-5-15-6-4-8-25-19(15)17/h4,6,8,13,17H,3,5,7,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyGLJXQXDJHIHBQR-KRWDZBQOSA-N
XLogP3.15
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 138501796) is (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is GLJXQXDJHIHBQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27F3N6/c1-28-9-11-30(12-10-28)18-13-16(26-20(27-18)21(22,23)24)14-29(2)17-7-3-5-15-6-4-8-25-19(15)17/h4,6,8,13,17H,3,5,7,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 420.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138501796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).