3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C20H28BrN5O4 — CID 175269709

IUPAC3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCN(c1c(C)c(C(=O)O)nc2c(Br)cnn12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrN5O4/c1-6-25(13-7-9-24(10-8-13)19(29)30-20(3,4)5)17-12(2)15(18(27)28)23-16-14(21)11-22-26(16)17/h11,13H,6-10H2,1-5H3,(H,27,28)
InChIKeyPLTBGAUTZUXHDU-UHFFFAOYSA-N
MW482.38 g/mol
LogP3.72
Rot. Bonds4

About 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 175269709) has the molecular formula C20H28BrN5O4 and a molecular weight of 482.38 g/mol. Its IUPAC name is 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID175269709
Molecular FormulaC20H28BrN5O4
Molecular Weight482.38 g/mol
Exact Mass481.13
IUPAC Name3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCN(c1c(C)c(C(=O)O)nc2c(Br)cnn12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrN5O4/c1-6-25(13-7-9-24(10-8-13)19(29)30-20(3,4)5)17-12(2)15(18(27)28)23-16-14(21)11-22-26(16)17/h11,13H,6-10H2,1-5H3,(H,27,28)
InChIKeyPLTBGAUTZUXHDU-UHFFFAOYSA-N
XLogP3.72
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl 4-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 91331966
1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
CID 67979315
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 163524055
5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 125498102
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
CID 153279476
tert-butyl 4-(4-bromo-3-methyl-1H-pyrrol-2-yl)piperidine-1-carboxylate
CID 175068445
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 175269709) is 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCN(c1c(C)c(C(=O)O)nc2c(Br)cnn12)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is PLTBGAUTZUXHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O4/c1-6-25(13-7-9-24(10-8-13)19(29)30-20(3,4)5)17-12(2)15(18(27)28)23-16-14(21)11-22-26(16)17/h11,13H,6-10H2,1-5H3,(H,27,28).
What are the key properties of 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 482.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175269709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).