tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate

C39H58BrN7O4Si2 — CID 123316640

IUPACtert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C39H58BrN7O4Si2/c1-39(2,3)51-38(48)45-19-17-31(18-20-45)43-35-34(40)37(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-36(44-35)32(26-42-47)30-15-16-33(41-25-30)29-13-11-10-12-14-29/h10-16,25-26,31H,17-24,27-28H2,1-9H3,(H,43,44)
InChIKeyQFCPFRADVUFPOZ-UHFFFAOYSA-N
MW825.01 g/mol
LogP9.46
Rot. Bonds15

About tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 123316640) has the molecular formula C39H58BrN7O4Si2 and a molecular weight of 825.01 g/mol. Its IUPAC name is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
PubChem CID123316640
Molecular FormulaC39H58BrN7O4Si2
Molecular Weight825.01 g/mol
Exact Mass823.33
IUPAC Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C39H58BrN7O4Si2/c1-39(2,3)51-38(48)45-19-17-31(18-20-45)43-35-34(40)37(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-36(44-35)32(26-42-47)30-15-16-33(41-25-30)29-13-11-10-12-14-29/h10-16,25-26,31H,17-24,27-28H2,1-9H3,(H,43,44)
InChIKeyQFCPFRADVUFPOZ-UHFFFAOYSA-N
XLogP9.46
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.01
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Isopropyl 4-(6-(4-(3-Methylureido)phenyl)-4-morpholino-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
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4-{6-[4-(3-Methyl-ureido)-phenyl]-4-morpholin-4-yl-pyrazolo[3,4-d]pyrimidin-1-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 44605428
tert-butyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
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tert-butyl 4-(6-{4-[(cyclopropylcarbamoyl)amino]phenyl}-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605430
(R)-ethyl 4-(6-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605792
ethyl 4-(6-(4-(3-ethylureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 45482935
(S)-ethyl 4-(6-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606641
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CID 127052540
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (CID 123316640) is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is QFCPFRADVUFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58BrN7O4Si2/c1-39(2,3)51-38(48)45-19-17-31(18-20-45)43-35-34(40)37(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-36(44-35)32(26-42-47)30-15-16-33(41-25-30)29-13-11-10-12-14-29/h10-16,25-26,31H,17-24,27-28H2,1-9H3,(H,43,44).
What are the key properties of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 825.01 g/mol, XLogP of 9.46, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123316640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).