[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C24H23N7OS2 — CID 10141163

IUPAC[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N7OS2/c1-17-6-7-18(33-21-16-28-24(34-21)29-20-5-2-3-8-25-20)15-19(17)22(32)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-10,15-16H,11-14H2,1H3,(H,25,28,29)
InChIKeyWBJMWIBWBZYEFP-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.49
Rot. Bonds6

About [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 10141163) has the molecular formula C24H23N7OS2 and a molecular weight of 489.63 g/mol. Its IUPAC name is [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID10141163
Molecular FormulaC24H23N7OS2
Molecular Weight489.63 g/mol
Exact Mass489.14
IUPAC Name[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H23N7OS2/c1-17-6-7-18(33-21-16-28-24(34-21)29-20-5-2-3-8-25-20)15-19(17)22(32)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-10,15-16H,11-14H2,1H3,(H,25,28,29)
InChIKeyWBJMWIBWBZYEFP-UHFFFAOYSA-N
XLogP4.49
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 10141163) is [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is WBJMWIBWBZYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS2/c1-17-6-7-18(33-21-16-28-24(34-21)29-20-5-2-3-8-25-20)15-19(17)22(32)30-11-13-31(14-12-30)23-26-9-4-10-27-23/h2-10,15-16H,11-14H2,1H3,(H,25,28,29).
What are the key properties of [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 489.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 10141163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).