(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

C34H52N6O6Si — CID 173124197

IUPAC(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C(CCC(C)(C)C)O[SiH](C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1
InChIInChI=1S/C34H52N6O6Si/c1-10-44-25-15-13-24(14-16-25)39(32(43)45-34(5,6)7)30-28(26(46-47(8)9)17-19-33(2,3)4)29(37-27-18-20-35-40(27)30)36-23-12-11-21-38(22-23)31(41)42/h13-16,18,20,23,26,47H,10-12,17,19,21-22H2,1-9H3,(H,36,37)(H,41,42)/t23-,26?/m0/s1
InChIKeyKUAAUUGREROVOA-ZZHFZYNASA-N
MW668.91 g/mol
LogP7.62
Rot. Bonds11

About (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 173124197) has the molecular formula C34H52N6O6Si and a molecular weight of 668.91 g/mol. Its IUPAC name is (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
PubChem CID173124197
Molecular FormulaC34H52N6O6Si
Molecular Weight668.91 g/mol
Exact Mass668.37
IUPAC Name(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C(CCC(C)(C)C)O[SiH](C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1
InChIInChI=1S/C34H52N6O6Si/c1-10-44-25-15-13-24(14-16-25)39(32(43)45-34(5,6)7)30-28(26(46-47(8)9)17-19-33(2,3)4)29(37-27-18-20-35-40(27)30)36-23-12-11-21-38(22-23)31(41)42/h13-16,18,20,23,26,47H,10-12,17,19,21-22H2,1-9H3,(H,36,37)(H,41,42)/t23-,26?/m0/s1
InChIKeyKUAAUUGREROVOA-ZZHFZYNASA-N
XLogP7.62
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (CID 173124197) is (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C(CCC(C)(C)C)O[SiH](C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1.
What is the InChIKey of (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is KUAAUUGREROVOA-ZZHFZYNASA-N. The full InChI is InChI=1S/C34H52N6O6Si/c1-10-44-25-15-13-24(14-16-25)39(32(43)45-34(5,6)7)30-28(26(46-47(8)9)17-19-33(2,3)4)29(37-27-18-20-35-40(27)30)36-23-12-11-21-38(22-23)31(41)42/h13-16,18,20,23,26,47H,10-12,17,19,21-22H2,1-9H3,(H,36,37)(H,41,42)/t23-,26?/m0/s1.
What are the key properties of (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 668.91 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 173124197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).