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

C29H32N8OS — CID 118139136

IUPAC2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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(-c4cnn5c4CN(C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H32N8OS/c1-17-10-18(6-7-19(17)12-30-27(38)24-14-31-28(39-24)29(2,3)4)25-20-11-22(35-26(20)33-16-32-25)21-13-34-37-9-8-36(5)15-23(21)37/h6-7,10-11,13-14,16H,8-9,12,15H2,1-5H3,(H,30,38)(H,32,33,35)
InChIKeyPRBMPWVYWIQUSO-UHFFFAOYSA-N
MW540.70 g/mol
LogP4.93
Rot. Bonds5

About 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139136) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139136
Molecular FormulaC29H32N8OS
Molecular Weight540.70 g/mol
Exact Mass540.24
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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(-c4cnn5c4CN(C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C29H32N8OS/c1-17-10-18(6-7-19(17)12-30-27(38)24-14-31-28(39-24)29(2,3)4)25-20-11-22(35-26(20)33-16-32-25)21-13-34-37-9-8-36(5)15-23(21)37/h6-7,10-11,13-14,16H,8-9,12,15H2,1-5H3,(H,30,38)(H,32,33,35)
InChIKeyPRBMPWVYWIQUSO-UHFFFAOYSA-N
XLogP4.93
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139136) is 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[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(-c4cnn5c4CN(C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PRBMPWVYWIQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-17-10-18(6-7-19(17)12-30-27(38)24-14-31-28(39-24)29(2,3)4)25-20-11-22(35-26(20)33-16-32-25)21-13-34-37-9-8-36(5)15-23(21)37/h6-7,10-11,13-14,16H,8-9,12,15H2,1-5H3,(H,30,38)(H,32,33,35).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[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-(5-methyl-6,7-dihydro-4H-pyrazolo[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 540.70 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 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-(5-methyl-6,7-dihydro-4H-pyrazolo[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 118139136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).