2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C28H30N8OS — CID 118139027

IUPAC2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C28H30N8OS/c1-16-9-17(5-6-18(16)11-30-26(37)23-14-31-27(38-23)28(2,3)4)24-19-10-21(35-25(19)33-15-32-24)20-12-34-36-8-7-29-13-22(20)36/h5-6,9-10,12,14-15,29H,7-8,11,13H2,1-4H3,(H,30,37)(H,32,33,35)
InChIKeyCAPVSWKSXQNHLY-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.58
Rot. Bonds5

About 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139027) has the molecular formula C28H30N8OS and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139027
Molecular FormulaC28H30N8OS
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C28H30N8OS/c1-16-9-17(5-6-18(16)11-30-26(37)23-14-31-27(38-23)28(2,3)4)24-19-10-21(35-25(19)33-15-32-24)20-12-34-36-8-7-29-13-22(20)36/h5-6,9-10,12,14-15,29H,7-8,11,13H2,1-4H3,(H,30,37)(H,32,33,35)
InChIKeyCAPVSWKSXQNHLY-UHFFFAOYSA-N
XLogP4.58
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139027) is 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CAPVSWKSXQNHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8OS/c1-16-9-17(5-6-18(16)11-30-26(37)23-14-31-27(38-23)28(2,3)4)24-19-10-21(35-25(19)33-15-32-24)20-12-34-36-8-7-29-13-22(20)36/h5-6,9-10,12,14-15,29H,7-8,11,13H2,1-4H3,(H,30,37)(H,32,33,35).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).