2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C21H23N7OS — CID 24956971

IUPAC2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ncc2c(n1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C21H23N7OS/c1-14-23-10-15-11-28(12-17(15)24-14)21-26-18(13-30-21)20(29)25-16-4-2-3-5-19(16)27-8-6-22-7-9-27/h2-5,10,13,22H,6-9,11-12H2,1H3,(H,25,29)
InChIKeyHWRQLNDQFOSMIO-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.42
Rot. Bonds4

About 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24956971) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24956971
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ncc2c(n1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIInChI=1S/C21H23N7OS/c1-14-23-10-15-11-28(12-17(15)24-14)21-26-18(13-30-21)20(29)25-16-4-2-3-5-19(16)27-8-6-22-7-9-27/h2-5,10,13,22H,6-9,11-12H2,1H3,(H,25,29)
InChIKeyHWRQLNDQFOSMIO-UHFFFAOYSA-N
XLogP2.42
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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N-Phenethyl-2-(2-thiazol-5-yl-benzoimidazol-1-yl)-acetamide
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1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24779782
2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952336
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24956259
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CID 46830768
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24956971) is 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is Cc1ncc2c(n1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HWRQLNDQFOSMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-14-23-10-15-11-28(12-17(15)24-14)21-26-18(13-30-21)20(29)25-16-4-2-3-5-19(16)27-8-6-22-7-9-27/h2-5,10,13,22H,6-9,11-12H2,1H3,(H,25,29).
What are the key properties of 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24956971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).