[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate

C17H13ClN6O2S — CID 71134034

IUPAC[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate
SMILESCc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C)c2cccnc21
InChIInChI=1S/C17H13ClN6O2S/c1-9-7-24(15-11(9)4-3-5-19-15)23-17(25)26-12-6-20-14(21-10(12)2)16-22-13(18)8-27-16/h3-8H,1-2H3,(H,23,25)
InChIKeyAXSDSUOSGKTMAO-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.96
Rot. Bonds3

About [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate

[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate (PubChem CID 71134034) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate.

Molecular Properties

Compound Name[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate
PubChem CID71134034
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate
SMILESCc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C)c2cccnc21
InChIInChI=1S/C17H13ClN6O2S/c1-9-7-24(15-11(9)4-3-5-19-15)23-17(25)26-12-6-20-14(21-10(12)2)16-22-13(18)8-27-16/h3-8H,1-2H3,(H,23,25)
InChIKeyAXSDSUOSGKTMAO-UHFFFAOYSA-N
XLogP3.96
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate?
The IUPAC name of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate (CID 71134034) is [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate.
What is the SMILES notation for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate?
The canonical SMILES for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate is Cc1nc(-c2nc(Cl)cs2)ncc1OC(=O)Nn1cc(C)c2cccnc21.
What is the InChIKey of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate?
The InChIKey is AXSDSUOSGKTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c1-9-7-24(15-11(9)4-3-5-19-15)23-17(25)26-12-6-20-14(21-10(12)2)16-22-13(18)8-27-16/h3-8H,1-2H3,(H,23,25).
What are the key properties of [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate?
[2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate has a molecular weight of 400.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-1,3-thiazol-2-yl)-4-methylpyrimidin-5-yl] N-(3-methylpyrrolo[2,3-b]pyridin-1-yl)carbamate is sourced from PubChem (CID 71134034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).