2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C19H23ClN6O2S — CID 4579309

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CC1C
InChIInChI=1S/C19H23ClN6O2S/c1-13-11-25(6-7-26(13)14(2)27)17-8-16(20)23-19(24-17)29-12-18(28)22-10-15-4-3-5-21-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,28)
InChIKeyGKVXLHTWJCLATM-UHFFFAOYSA-N
MW434.95 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 4579309) has the molecular formula C19H23ClN6O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID4579309
Molecular FormulaC19H23ClN6O2S
Molecular Weight434.95 g/mol
Exact Mass434.13
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CC1C
InChIInChI=1S/C19H23ClN6O2S/c1-13-11-25(6-7-26(13)14(2)27)17-8-16(20)23-19(24-17)29-12-18(28)22-10-15-4-3-5-21-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,28)
InChIKeyGKVXLHTWJCLATM-UHFFFAOYSA-N
XLogP1.99
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 3643869
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
2-[4-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400274
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7400270
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 5205102
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-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 4579309) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3cccnc3)n2)CC1C.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is GKVXLHTWJCLATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2S/c1-13-11-25(6-7-26(13)14(2)27)17-8-16(20)23-19(24-17)29-12-18(28)22-10-15-4-3-5-21-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,28).
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 434.95 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 4579309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).