tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine

C73H82N22O2 — CID 158556717

IUPACtert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
SMILESCn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)n2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)n2)cn1
InChIInChI=1S/C28H35N9O2.C23H24N6.C22H23N7/c1-28(2,3)39-27(38)37-11-7-8-19(16-37)12-29-25-22(20-13-31-35(4)17-20)15-30-26(34-25)24-10-6-9-23(33-24)21-14-32-36(5)18-21;1-28-15-20(13-26-28)17-3-2-4-18(11-17)23-6-5-19(12-25-23)21-14-27-29(16-21)22-7-9-24-10-8-22;1-28-14-18(13-25-28)20-3-2-4-22(27-20)21-6-5-16(11-24-21)17-12-26-29(15-17)19-7-9-23-10-8-19/h6,9-10,13-15,17-19H,7-8,11-12,16H2,1-5H3,(H,29,30,34);2-6,11-16,22,24H,7-10H2,1H3;2-6,11-15,19,23H,7-10H2,1H3
InChIKeyHQJQZJXLBSXDFD-UHFFFAOYSA-N
MW1299.61 g/mol
LogP11.67
Rot. Bonds14

About tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine

tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine (PubChem CID 158556717) has the molecular formula C73H82N22O2 and a molecular weight of 1299.61 g/mol. Its IUPAC name is tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Nametert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
PubChem CID158556717
Molecular FormulaC73H82N22O2
Molecular Weight1299.61 g/mol
Exact Mass1298.70
IUPAC Nametert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine
SMILESCn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)n2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)n2)cn1
InChIInChI=1S/C28H35N9O2.C23H24N6.C22H23N7/c1-28(2,3)39-27(38)37-11-7-8-19(16-37)12-29-25-22(20-13-31-35(4)17-20)15-30-26(34-25)24-10-6-9-23(33-24)21-14-32-36(5)18-21;1-28-15-20(13-26-28)17-3-2-4-18(11-17)23-6-5-19(12-25-23)21-14-27-29(16-21)22-7-9-24-10-8-22;1-28-14-18(13-25-28)20-3-2-4-22(27-20)21-6-5-16(11-24-21)17-12-26-29(15-17)19-7-9-23-10-8-19/h6,9-10,13-15,17-19H,7-8,11-12,16H2,1-5H3,(H,29,30,34);2-6,11-16,22,24H,7-10H2,1H3;2-6,11-15,19,23H,7-10H2,1H3
InChIKeyHQJQZJXLBSXDFD-UHFFFAOYSA-N
XLogP11.67
TPSA249.89 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.61
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine with MolForge

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Related Compounds

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
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
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 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
CID 22346613
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-[[7-[2-(cyclopropylmethylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]piperidine-1-carboxylate
CID 69565768
tert-butyl (1R)-5-[7-[2-(cyclopropylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 69566976
Tert-butyl 4-[4-[5-[2-(2-fluoro-5-methylphenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71042967
Tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate
CID 90240413
2-[3-[4-[2-[3-Fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 123593577
Tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 130301060
tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 134324560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine?
The IUPAC name of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine (CID 158556717) is tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine?
The canonical SMILES for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine is Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ccc(-c4cnn(C5CCNCC5)c4)cn3)n2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)n2)cn1.
What is the InChIKey of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine?
The InChIKey is HQJQZJXLBSXDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2.C23H24N6.C22H23N7/c1-28(2,3)39-27(38)37-11-7-8-19(16-37)12-29-25-22(20-13-31-35(4)17-20)15-30-26(34-25)24-10-6-9-23(33-24)21-14-32-36(5)18-21;1-28-15-20(13-26-28)17-3-2-4-18(11-17)23-6-5-19(12-25-23)21-14-27-29(16-21)22-7-9-24-10-8-22;1-28-14-18(13-25-28)20-3-2-4-22(27-20)21-6-5-16(11-24-21)17-12-26-29(15-17)19-7-9-23-10-8-19/h6,9-10,13-15,17-19H,7-8,11-12,16H2,1-5H3,(H,29,30,34);2-6,11-16,22,24H,7-10H2,1H3;2-6,11-15,19,23H,7-10H2,1H3.
What are the key properties of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine?
tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine has a molecular weight of 1299.61 g/mol, XLogP of 11.67, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;2-(1-methylpyrazol-4-yl)-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 158556717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).