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

C33H40N8O3S — CID 138612657

IUPAC2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C33H40N8O3S/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7/h8-9,12-13,15-16,18,31,43H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39)
InChIKeyKJOAAMUTRRMQFC-UHFFFAOYSA-N
MW628.80 g/mol
LogP5.39
Rot. Bonds7

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

2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 138612657) has the molecular formula C33H40N8O3S and a molecular weight of 628.80 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID138612657
Molecular FormulaC33H40N8O3S
Molecular Weight628.80 g/mol
Exact Mass628.29
IUPAC Name2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C33H40N8O3S/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7/h8-9,12-13,15-16,18,31,43H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39)
InChIKeyKJOAAMUTRRMQFC-UHFFFAOYSA-N
XLogP5.39
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 138612657) is 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KJOAAMUTRRMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3S/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7/h8-9,12-13,15-16,18,31,43H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39).
What are the key properties of 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-[6-[5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138612657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).