2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide

C22H33ClN6O2S — CID 3443590

IUPAC2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C22H33ClN6O2S/c1-16-14-28(11-12-29(16)21(31)17-5-6-17)19-13-18(23)25-22(26-19)32-15-20(30)24-7-10-27-8-3-2-4-9-27/h13,16-17H,2-12,14-15H2,1H3,(H,24,30)
InChIKeyKBYNACMMWYMOMZ-UHFFFAOYSA-N
MW481.07 g/mol
LogP2.27
Rot. Bonds8

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide

2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 3443590) has the molecular formula C22H33ClN6O2S and a molecular weight of 481.07 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID3443590
Molecular FormulaC22H33ClN6O2S
Molecular Weight481.07 g/mol
Exact Mass480.21
IUPAC Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C22H33ClN6O2S/c1-16-14-28(11-12-29(16)21(31)17-5-6-17)19-13-18(23)25-22(26-19)32-15-20(30)24-7-10-27-8-3-2-4-9-27/h13,16-17H,2-12,14-15H2,1H3,(H,24,30)
InChIKeyKBYNACMMWYMOMZ-UHFFFAOYSA-N
XLogP2.27
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.07
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide (CID 3443590) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCCCC3)n2)CCN1C(=O)C1CC1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is KBYNACMMWYMOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN6O2S/c1-16-14-28(11-12-29(16)21(31)17-5-6-17)19-13-18(23)25-22(26-19)32-15-20(30)24-7-10-27-8-3-2-4-9-27/h13,16-17H,2-12,14-15H2,1H3,(H,24,30).
What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide?
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 481.07 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 3443590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).