4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole

C19H12ClN7S — CID 123791023

IUPAC4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole
SMILESCn1ccc2c(-c3ncccn3)nc(-c3sc(-c4cncnc4)nc3Cl)cc21
InChIInChI=1S/C19H12ClN7S/c1-27-6-3-12-14(27)7-13(25-15(12)18-23-4-2-5-24-18)16-17(20)26-19(28-16)11-8-21-10-22-9-11/h2-10H,1H3
InChIKeyCMFLMGYYYFVJOG-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.26
Rot. Bonds3

About 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole

4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole (PubChem CID 123791023) has the molecular formula C19H12ClN7S and a molecular weight of 405.87 g/mol. Its IUPAC name is 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole
PubChem CID123791023
Molecular FormulaC19H12ClN7S
Molecular Weight405.87 g/mol
Exact Mass405.06
IUPAC Name4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole
SMILESCn1ccc2c(-c3ncccn3)nc(-c3sc(-c4cncnc4)nc3Cl)cc21
InChIInChI=1S/C19H12ClN7S/c1-27-6-3-12-14(27)7-13(25-15(12)18-23-4-2-5-24-18)16-17(20)26-19(28-16)11-8-21-10-22-9-11/h2-10H,1H3
InChIKeyCMFLMGYYYFVJOG-UHFFFAOYSA-N
XLogP4.26
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

TH1020
CID 124203921
2-(4-Chloro-5-phenylthieno(2,3-d)pyrimidin-2-yl)pyridine
CID 2535143
Pyridothieno[3,2-d]pyrimidine deriv. 74
CID 5328422
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 71718792
4-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethylpyrido[1,2]thieno[3,4-d]pyrimidin-9-amine
CID 1069463
7,9-Dimethyl-4-piperidinopyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 2816104
10-(4,5-Dimethyl-thiazol-2-yl)-4-(4-phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine
CID 10344755
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52941436
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-isopropylthiazol-2-amine
CID 52942728
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-ethylthiazol-2-amine
CID 52943899
(S)-N-sec-butyl-5-(6-(2-chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52946367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole?
The IUPAC name of 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole (CID 123791023) is 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole is Cn1ccc2c(-c3ncccn3)nc(-c3sc(-c4cncnc4)nc3Cl)cc21.
What is the InChIKey of 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole?
The InChIKey is CMFLMGYYYFVJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN7S/c1-27-6-3-12-14(27)7-13(25-15(12)18-23-4-2-5-24-18)16-17(20)26-19(28-16)11-8-21-10-22-9-11/h2-10H,1H3.
What are the key properties of 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole?
4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole has a molecular weight of 405.87 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-2-pyrimidin-5-yl-1,3-thiazole is sourced from PubChem (CID 123791023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).