(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

C24H34N6O — CID 138501667

IUPAC(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
SMILESCc1nc([C@@H]2C[C@@H](O)CN([C@H]3CCCc4cccnc43)C2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H34N6O/c1-17-26-21(14-23(27-17)29-11-9-28(2)10-12-29)19-13-20(31)16-30(15-19)22-7-3-5-18-6-4-8-25-24(18)22/h4,6,8,14,19-20,22,31H,3,5,7,9-13,15-16H2,1-2H3/t19-,20-,22+/m1/s1
InChIKeyOTFWNUVMJIHLHB-SJBKTWHCSA-N
MW422.58 g/mol
LogP2.16
Rot. Bonds3

About (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

(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 (PubChem CID 138501667) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138501667
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name(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
SMILESCc1nc([C@@H]2C[C@@H](O)CN([C@H]3CCCc4cccnc43)C2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H34N6O/c1-17-26-21(14-23(27-17)29-11-9-28(2)10-12-29)19-13-20(31)16-30(15-19)22-7-3-5-18-6-4-8-25-24(18)22/h4,6,8,14,19-20,22,31H,3,5,7,9-13,15-16H2,1-2H3/t19-,20-,22+/m1/s1
InChIKeyOTFWNUVMJIHLHB-SJBKTWHCSA-N
XLogP2.16
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(8S)-8-[(2S)-2-[6-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline
CID 142549066
2-methyl-4-(4-methylpiperazin-1-yl)-6-pyrrolidin-2-ylpyrimidine;5,6,7,8-tetrahydroquinoline
CID 142548977
2-[(3R)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95894828
[4-[6-(3-hydroxycyclobutyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 91770991
(8S)-8-(3,3-difluoropyrrolidin-1-yl)-5,6,7,8-tetrahydroquinoline
CID 142548909
3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
CID 91786040
(8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 138501518
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982
[(1,4-dimethylpiperazin-2-yl)-(5,6,7,8-tetrahydroquinolin-8-yl)methyl]hydrazine
CID 105247375
2-[(3S)-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 95882703
3-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5,6,7,8-tetrahydroisoquinoline
CID 90808391
(8S)-5,6,7,8-tetrahydroquinolin-8-ol
CID 11480532

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2C[C@@H](O)CN([C@H]3CCCc4cccnc43)C2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of (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?
The InChIKey is OTFWNUVMJIHLHB-SJBKTWHCSA-N. The full InChI is InChI=1S/C24H34N6O/c1-17-26-21(14-23(27-17)29-11-9-28(2)10-12-29)19-13-20(31)16-30(15-19)22-7-3-5-18-6-4-8-25-24(18)22/h4,6,8,14,19-20,22,31H,3,5,7,9-13,15-16H2,1-2H3/t19-,20-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.58 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138501667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).