4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C21H33ClN6O2S — CID 3586441

IUPAC4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)C)C(C)C3)n2)CC1
InChIInChI=1S/C21H33ClN6O2S/c1-14(2)23-21(30)28-10-9-27(12-16(28)4)18-11-17(22)24-20(25-18)31-13-19(29)26-7-5-15(3)6-8-26/h11,14-16H,5-10,12-13H2,1-4H3,(H,23,30)
InChIKeyVNNKMFKKMYBGHQ-UHFFFAOYSA-N
MW469.06 g/mol
LogP3.11
Rot. Bonds5

About 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 3586441) has the molecular formula C21H33ClN6O2S and a molecular weight of 469.06 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID3586441
Molecular FormulaC21H33ClN6O2S
Molecular Weight469.06 g/mol
Exact Mass468.21
IUPAC Name4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)C)C(C)C3)n2)CC1
InChIInChI=1S/C21H33ClN6O2S/c1-14(2)23-21(30)28-10-9-27(12-16(28)4)18-11-17(22)24-20(25-18)31-13-19(29)26-7-5-15(3)6-8-26/h11,14-16H,5-10,12-13H2,1-4H3,(H,23,30)
InChIKeyVNNKMFKKMYBGHQ-UHFFFAOYSA-N
XLogP3.11
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.06
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 98250649
4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204
4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 4641142
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 3586441) is 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CC1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)NC(C)C)C(C)C3)n2)CC1.
What is the InChIKey of 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is VNNKMFKKMYBGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN6O2S/c1-14(2)23-21(30)28-10-9-27(12-16(28)4)18-11-17(22)24-20(25-18)31-13-19(29)26-7-5-15(3)6-8-26/h11,14-16H,5-10,12-13H2,1-4H3,(H,23,30).
What are the key properties of 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 469.06 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 3586441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).