5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine

C23H22ClN7S2 — CID 59295255

IUPAC5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CCCC4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C23H22ClN7S2/c1-15-10-18(29-23(28-15)32-19-7-3-2-6-17(19)24)20-12-27-22(33-20)30-21-13-25-16(11-26-21)14-31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14H2,1H3,(H,26,27,30)
InChIKeyPIMIQIXOQVZPLG-UHFFFAOYSA-N
MW496.07 g/mol
LogP5.84
Rot. Bonds7

About 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine

5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 59295255) has the molecular formula C23H22ClN7S2 and a molecular weight of 496.07 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine
PubChem CID59295255
Molecular FormulaC23H22ClN7S2
Molecular Weight496.07 g/mol
Exact Mass495.11
IUPAC Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CCCC4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C23H22ClN7S2/c1-15-10-18(29-23(28-15)32-19-7-3-2-6-17(19)24)20-12-27-22(33-20)30-21-13-25-16(11-26-21)14-31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14H2,1H3,(H,26,27,30)
InChIKeyPIMIQIXOQVZPLG-UHFFFAOYSA-N
XLogP5.84
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.07
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloropyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 973099
9-[2-(tert-butylamino)ethyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849868
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]-9H-purin-6-amine
CID 11849869
9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849870
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethyl-9H-purin-6-amine
CID 11850636
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propyl-9H-purin-6-amine
CID 11850697
8-(7-chloro-benzothiazol-2-ylsulfanyl)-9-[2-(2,2-dimethyl-propylamino)-ethyl]-9H-purin-6-yl amine
CID 11850766
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]-9H-purin-6-amine
CID 11850767
9-Butyl-8-(7-chloro-benzothiazol-2-ylsulfanyl)-9H-purine-6-ylamine
CID 11850832
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentyl-9H-purin-6-amine
CID 11850894
N-cyclopentyl-4-methyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 126534285
N-cyclopentyl-5-[2-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 135286395

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine (CID 59295255) is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CN4CCCC4)cn3)s2)nc(Sc2ccccc2Cl)n1.
What is the InChIKey of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is PIMIQIXOQVZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7S2/c1-15-10-18(29-23(28-15)32-19-7-3-2-6-17(19)24)20-12-27-22(33-20)30-21-13-25-16(11-26-21)14-31-8-4-5-9-31/h2-3,6-7,10-13H,4-5,8-9,14H2,1H3,(H,26,27,30).
What are the key properties of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine?
5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 496.07 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).