(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C23H32N6O — CID 138501802

IUPAC(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C3COC3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-25-19(14-27(2)21-7-3-5-18-6-4-8-24-23(18)21)13-22(26-17)29-11-9-28(10-12-29)20-15-30-16-20/h4,6,8,13,20-21H,3,5,7,9-12,14-16H2,1-2H3/t21-/m0/s1
InChIKeyKCPBEGLEDVYMAX-NRFANRHFSA-N
MW408.55 g/mol
LogP2.21
Rot. Bonds5

About (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138501802) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID138501802
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C3COC3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-25-19(14-27(2)21-7-3-5-18-6-4-8-24-23(18)21)13-22(26-17)29-11-9-28(10-12-29)20-15-30-16-20/h4,6,8,13,20-21H,3,5,7,9-12,14-16H2,1-2H3/t21-/m0/s1
InChIKeyKCPBEGLEDVYMAX-NRFANRHFSA-N
XLogP2.21
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 138501802) is (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C3COC3)CC2)n1.
What is the InChIKey of (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is KCPBEGLEDVYMAX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N6O/c1-17-25-19(14-27(2)21-7-3-5-18-6-4-8-24-23(18)21)13-22(26-17)29-11-9-28(10-12-29)20-15-30-16-20/h4,6,8,13,20-21H,3,5,7,9-12,14-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 408.55 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138501802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).