(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

C34H52N6O6Si — CID 68951826

IUPAC(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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(CCCO[Si](C)(C)C(C)(C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1
InChIInChI=1S/C34H52N6O6Si/c1-10-44-26-17-15-25(16-18-26)39(32(43)46-33(2,3)4)30-27(14-12-22-45-47(8,9)34(5,6)7)29(37-28-19-20-35-40(28)30)36-24-13-11-21-38(23-24)31(41)42/h15-20,24H,10-14,21-23H2,1-9H3,(H,36,37)(H,41,42)/t24-/m0/s1
InChIKeyZYAONNWOKHKWNP-DEOSSOPVSA-N
MW668.91 g/mol
LogP7.71
Rot. Bonds11

About (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 68951826) has the molecular formula C34H52N6O6Si and a molecular weight of 668.91 g/mol. Its IUPAC name is (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
PubChem CID68951826
Molecular FormulaC34H52N6O6Si
Molecular Weight668.91 g/mol
Exact Mass668.37
IUPAC Name(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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(CCCO[Si](C)(C)C(C)(C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1
InChIInChI=1S/C34H52N6O6Si/c1-10-44-26-17-15-25(16-18-26)39(32(43)46-33(2,3)4)30-27(14-12-22-45-47(8,9)34(5,6)7)29(37-28-19-20-35-40(28)30)36-24-13-11-21-38(23-24)31(41)42/h15-20,24H,10-14,21-23H2,1-9H3,(H,36,37)(H,41,42)/t24-/m0/s1
InChIKeyZYAONNWOKHKWNP-DEOSSOPVSA-N
XLogP7.71
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 ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (CID 68951826) is (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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(CCCO[Si](C)(C)C(C)(C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1.
What is the InChIKey of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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 ZYAONNWOKHKWNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H52N6O6Si/c1-10-44-26-17-15-25(16-18-26)39(32(43)46-33(2,3)4)30-27(14-12-22-45-47(8,9)34(5,6)7)29(37-28-19-20-35-40(28)30)36-24-13-11-21-38(23-24)31(41)42/h15-20,24H,10-14,21-23H2,1-9H3,(H,36,37)(H,41,42)/t24-/m0/s1.
What are the key properties of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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 7.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-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 68951826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).