1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C30H32N6OS — CID 149062107

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5CC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C30H32N6OS/c1-30(2,3)29-31-15-26(38-29)25(37)12-19-8-6-5-7-18-11-20(9-10-22(18)19)27-23-13-24(21-14-34-36(4)16-21)35-28(23)33-17-32-27/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,32,33,35)
InChIKeyQMBFJSJPJYHLDL-UHFFFAOYSA-N
MW524.69 g/mol
LogP6.86
Rot. Bonds5

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 149062107) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
PubChem CID149062107
Molecular FormulaC30H32N6OS
Molecular Weight524.69 g/mol
Exact Mass524.24
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5CC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C30H32N6OS/c1-30(2,3)29-31-15-26(38-29)25(37)12-19-8-6-5-7-18-11-20(9-10-22(18)19)27-23-13-24(21-14-34-36(4)16-21)35-28(23)33-17-32-27/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,32,33,35)
InChIKeyQMBFJSJPJYHLDL-UHFFFAOYSA-N
XLogP6.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 134396216
2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162644958
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24586162
2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 70922287
(2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 70922915
(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 89103830
2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 117953235
(3-amino-2,6-difluorophenyl)-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 117953237
N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide
CID 123849097
[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 123937023
2-tert-butyl-5-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5-dihydrothieno[3,2-b]pyrrol-6-one
CID 142768211
[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144212178

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 149062107) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5CC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The InChIKey is QMBFJSJPJYHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-30(2,3)29-31-15-26(38-29)25(37)12-19-8-6-5-7-18-11-20(9-10-22(18)19)27-23-13-24(21-14-34-36(4)16-21)35-28(23)33-17-32-27/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,32,33,35).
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 524.69 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 149062107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).