(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C29H26N8OS — CID 137387823

IUPAC(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN1CCc2nc(C(=O)N3Cc4ccc(-c5nccc(Nc6ccc(-c7cn[nH]c7)cc6)n5)cc4C3)sc2C1
InChIInChI=1S/C29H26N8OS/c1-36-11-9-24-25(17-36)39-28(34-24)29(38)37-15-20-3-2-19(12-21(20)16-37)27-30-10-8-26(35-27)33-23-6-4-18(5-7-23)22-13-31-32-14-22/h2-8,10,12-14H,9,11,15-17H2,1H3,(H,31,32)(H,30,33,35)
InChIKeyVFGLBQPKKCWJRO-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.88
Rot. Bonds5

About (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387823) has the molecular formula C29H26N8OS and a molecular weight of 534.65 g/mol. Its IUPAC name is (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID137387823
Molecular FormulaC29H26N8OS
Molecular Weight534.65 g/mol
Exact Mass534.20
IUPAC Name(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN1CCc2nc(C(=O)N3Cc4ccc(-c5nccc(Nc6ccc(-c7cn[nH]c7)cc6)n5)cc4C3)sc2C1
InChIInChI=1S/C29H26N8OS/c1-36-11-9-24-25(17-36)39-28(34-24)29(38)37-15-20-3-2-19(12-21(20)16-37)27-30-10-8-26(35-27)33-23-6-4-18(5-7-23)22-13-31-32-14-22/h2-8,10,12-14H,9,11,15-17H2,1H3,(H,31,32)(H,30,33,35)
InChIKeyVFGLBQPKKCWJRO-UHFFFAOYSA-N
XLogP4.88
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387823) is (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is CN1CCc2nc(C(=O)N3Cc4ccc(-c5nccc(Nc6ccc(-c7cn[nH]c7)cc6)n5)cc4C3)sc2C1.
What is the InChIKey of (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is VFGLBQPKKCWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8OS/c1-36-11-9-24-25(17-36)39-28(34-24)29(38)37-15-20-3-2-19(12-21(20)16-37)27-30-10-8-26(35-27)33-23-6-4-18(5-7-23)22-13-31-32-14-22/h2-8,10,12-14H,9,11,15-17H2,1H3,(H,31,32)(H,30,33,35).
What are the key properties of (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 534.65 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).