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

C25H27ClN8S2 — CID 59295291

IUPAC5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CC[C@@H](N(C)C)C4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C25H27ClN8S2/c1-16-10-20(31-25(30-16)35-21-7-5-4-6-19(21)26)22-12-29-24(36-22)32-23-13-27-17(11-28-23)14-34-9-8-18(15-34)33(2)3/h4-7,10-13,18H,8-9,14-15H2,1-3H3,(H,28,29,32)/t18-/m1/s1
InChIKeyQMAIULVVBVUALV-GOSISDBHSA-N
MW539.13 g/mol
LogP5.38
Rot. Bonds8

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

5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 59295291) has the molecular formula C25H27ClN8S2 and a molecular weight of 539.13 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
PubChem CID59295291
Molecular FormulaC25H27ClN8S2
Molecular Weight539.13 g/mol
Exact Mass538.15
IUPAC Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CC[C@@H](N(C)C)C4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C25H27ClN8S2/c1-16-10-20(31-25(30-16)35-21-7-5-4-6-19(21)26)22-12-29-24(36-22)32-23-13-27-17(11-28-23)14-34-9-8-18(15-34)33(2)3/h4-7,10-13,18H,8-9,14-15H2,1-3H3,(H,28,29,32)/t18-/m1/s1
InChIKeyQMAIULVVBVUALV-GOSISDBHSA-N
XLogP5.38
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.13
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (CID 59295291) is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]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-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CN4CC[C@@H](N(C)C)C4)cn3)s2)nc(Sc2ccccc2Cl)n1.
What is the InChIKey of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is QMAIULVVBVUALV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27ClN8S2/c1-16-10-20(31-25(30-16)35-21-7-5-4-6-19(21)26)22-12-29-24(36-22)32-23-13-27-17(11-28-23)14-34-9-8-18(15-34)33(2)3/h4-7,10-13,18H,8-9,14-15H2,1-3H3,(H,28,29,32)/t18-/m1/s1.
What are the key properties of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 539.13 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).