tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate

C29H33FN8O2S — CID 155316839

IUPACtert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H33FN8O2S/c1-7-21-25(34-27-33-24(22(15-31)41-27)19-8-10-20(30)11-9-19)26-32-23(14-17(2)38(26)35-21)37-13-12-36(16-18(37)3)28(39)40-29(4,5)6/h8-11,14,18H,7,12-13,16H2,1-6H3,(H,33,34)/t18-/m0/s1
InChIKeyGGDOGHDFZBLJNB-SFHVURJKSA-N
MW576.70 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155316839) has the molecular formula C29H33FN8O2S and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate
PubChem CID155316839
Molecular FormulaC29H33FN8O2S
Molecular Weight576.70 g/mol
Exact Mass576.24
IUPAC Nametert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H33FN8O2S/c1-7-21-25(34-27-33-24(22(15-31)41-27)19-8-10-20(30)11-9-19)26-32-23(14-17(2)38(26)35-21)37-13-12-36(16-18(37)3)28(39)40-29(4,5)6/h8-11,14,18H,7,12-13,16H2,1-6H3,(H,33,34)/t18-/m0/s1
InChIKeyGGDOGHDFZBLJNB-SFHVURJKSA-N
XLogP5.92
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate
CID 153334971
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 152708592
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155327952
2-ethyl-7-methyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-amine;2-[(2-ethyl-7-methyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 157412961
2-[[2-ethyl-7-methyl-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267870
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 150457199
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-c]pyridin-5-yl]piperazine-1-carboxylate
CID 155316784
tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate
CID 163239446
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155316805
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]furo[3,2-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155316828
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 153335004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate (CID 155316839) is tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate is CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc2c1Nc1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GGDOGHDFZBLJNB-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33FN8O2S/c1-7-21-25(34-27-33-24(22(15-31)41-27)19-8-10-20(30)11-9-19)26-32-23(14-17(2)38(26)35-21)37-13-12-36(16-18(37)3)28(39)40-29(4,5)6/h8-11,14,18H,7,12-13,16H2,1-6H3,(H,33,34)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).