4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

C23H38ClN7O2S — CID 3498171

IUPAC4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCCCC3C)n2)CC1C
InChIInChI=1S/C23H38ClN7O2S/c1-4-25-23(33)31-13-12-30(15-18(31)3)20-14-19(24)27-22(28-20)34-16-21(32)26-9-7-11-29-10-6-5-8-17(29)2/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,33)(H,26,32)
InChIKeyHOPQRPWJZYTZFS-UHFFFAOYSA-N
MW512.12 g/mol
LogP2.84
Rot. Bonds9

About 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide

4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (PubChem CID 3498171) has the molecular formula C23H38ClN7O2S and a molecular weight of 512.12 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
PubChem CID3498171
Molecular FormulaC23H38ClN7O2S
Molecular Weight512.12 g/mol
Exact Mass511.25
IUPAC Name4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCCCC3C)n2)CC1C
InChIInChI=1S/C23H38ClN7O2S/c1-4-25-23(33)31-13-12-30(15-18(31)3)20-14-19(24)27-22(28-20)34-16-21(32)26-9-7-11-29-10-6-5-8-17(29)2/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,33)(H,26,32)
InChIKeyHOPQRPWJZYTZFS-UHFFFAOYSA-N
XLogP2.84
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 42753873
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3339329
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3269136
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide (CID 3498171) is 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCCN3CCCCC3C)n2)CC1C.
What is the InChIKey of 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
The InChIKey is HOPQRPWJZYTZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN7O2S/c1-4-25-23(33)31-13-12-30(15-18(31)3)20-14-19(24)27-22(28-20)34-16-21(32)26-9-7-11-29-10-6-5-8-17(29)2/h14,17-18H,4-13,15-16H2,1-3H3,(H,25,33)(H,26,32).
What are the key properties of 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide?
4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide has a molecular weight of 512.12 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3498171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).