(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline

C23H32N6S — CID 142549066

IUPAC(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline
SMILESCSc1nc([C@@H]2CCCN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32N6S/c1-27-12-14-28(15-13-27)21-16-18(25-23(26-21)30-2)19-9-5-11-29(19)20-8-3-6-17-7-4-10-24-22(17)20/h4,7,10,16,19-20H,3,5-6,8-9,11-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyUHNRBLJLEDBXSE-PMACEKPBSA-N
MW424.62 g/mol
LogP3.56
Rot. Bonds4

About (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline

(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline (PubChem CID 142549066) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline
PubChem CID142549066
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline
SMILESCSc1nc([C@@H]2CCCN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32N6S/c1-27-12-14-28(15-13-27)21-16-18(25-23(26-21)30-2)19-9-5-11-29(19)20-8-3-6-17-7-4-10-24-22(17)20/h4,7,10,16,19-20H,3,5-6,8-9,11-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyUHNRBLJLEDBXSE-PMACEKPBSA-N
XLogP3.56
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

(3R,5R)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]piperidin-3-ol
CID 138501667
ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
CID 142549056
4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 166601340
2-methyl-4-(4-methylpiperazin-1-yl)-6-pyrrolidin-2-ylpyrimidine;5,6,7,8-tetrahydroquinoline
CID 142548977
4-cyclopropyl-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 155798373
(8S)-N-methyl-N-[[1-methyl-7-(4-methylpiperazin-1-yl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11632802
1-methyl-3-(5,6,7,8-tetrahydroquinolin-8-ylamino)pyrrolidin-2-one
CID 106253120
1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine
CID 172743844
(8R)-8-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 58752937
2-[4-[6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 138501716
N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
N-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 141350644

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline (CID 142549066) is (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline is CSc1nc([C@@H]2CCCN2[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.
What is the InChIKey of (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline?
The InChIKey is UHNRBLJLEDBXSE-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32N6S/c1-27-12-14-28(15-13-27)21-16-18(25-23(26-21)30-2)19-9-5-11-29(19)20-8-3-6-17-7-4-10-24-22(17)20/h4,7,10,16,19-20H,3,5-6,8-9,11-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline?
(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 424.62 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 142549066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).