tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C51H58N14O4 — CID 158298627

IUPACtert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCN(C(=O)OC(C)(C)C)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(CCNC(=O)OC(C)(C)C)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O2.C24H27N7O2/c1-27(2,3)36-26(35)33-10-6-9-24(18-33)34-17-23(15-31-34)21-12-28-25(29-13-21)20-8-5-7-19(11-20)22-14-30-32(4)16-22;1-24(2,3)33-23(32)25-8-9-31-16-21(14-29-31)19-11-26-22(27-12-19)18-7-5-6-17(10-18)20-13-28-30(4)15-20/h5,7-8,11-17,24H,6,9-10,18H2,1-4H3;5-7,10-16H,8-9H2,1-4H3,(H,25,32)
InChIKeyGMFLCMHJMSJJRY-UHFFFAOYSA-N
MW931.12 g/mol
LogP8.91
Rot. Bonds10

About tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158298627) has the molecular formula C51H58N14O4 and a molecular weight of 931.12 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID158298627
Molecular FormulaC51H58N14O4
Molecular Weight931.12 g/mol
Exact Mass930.48
IUPAC Nametert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCN(C(=O)OC(C)(C)C)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(CCNC(=O)OC(C)(C)C)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O2.C24H27N7O2/c1-27(2,3)36-26(35)33-10-6-9-24(18-33)34-17-23(15-31-34)21-12-28-25(29-13-21)20-8-5-7-19(11-20)22-14-30-32(4)16-22;1-24(2,3)33-23(32)25-8-9-31-16-21(14-29-31)19-11-26-22(27-12-19)18-7-5-6-17(10-18)20-13-28-30(4)15-20/h5,7-8,11-17,24H,6,9-10,18H2,1-4H3;5-7,10-16H,8-9H2,1-4H3,(H,25,32)
InChIKeyGMFLCMHJMSJJRY-UHFFFAOYSA-N
XLogP8.91
TPSA190.71 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.12
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
CID 121357746
3-[3-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
CID 121357781
1-[4-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 121357929
1-[2-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 121357937
N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine
CID 121357972
3-({5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 121347772
(1-{5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-yl}-piperidin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 121347775
N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 121357921
1-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]imidazolidin-2-one
CID 121357959
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
Tert-butyl 3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89924152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 158298627) is tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCN(C(=O)OC(C)(C)C)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(CCNC(=O)OC(C)(C)C)c4)cn3)c2)cn1.
What is the InChIKey of tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GMFLCMHJMSJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.C24H27N7O2/c1-27(2,3)36-26(35)33-10-6-9-24(18-33)34-17-23(15-31-34)21-12-28-25(29-13-21)20-8-5-7-19(11-20)22-14-30-32(4)16-22;1-24(2,3)33-23(32)25-8-9-31-16-21(14-29-31)19-11-26-22(27-12-19)18-7-5-6-17(10-18)20-13-28-30(4)15-20/h5,7-8,11-17,24H,6,9-10,18H2,1-4H3;5-7,10-16H,8-9H2,1-4H3,(H,25,32).
What are the key properties of tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 931.12 g/mol, XLogP of 8.91, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate;tert-butyl 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158298627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).