tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide

C111H128ClF4IN32O6 — CID 158162819

IUPACtert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide
SMILESC=C(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2nn1C.I
InChIInChI=1S/2C29H33FN8O2.C24H27FN8.C15H12ClFN4.C14H22N4O2.HI/c2*1-18(2)26-21-15-19(7-9-23(21)35-36(26)6)25-22(30)17-32-27(34-25)33-24-10-8-20(16-31-24)37-11-13-38(14-12-37)28(39)40-29(3,4)5;1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;/h2*7-10,15-17H,1,11-14H2,2-6H3,(H,31,32,33,34);4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30);4-7H,1H2,2-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1H
InChIKeyKVAJUPGUPZLEMZ-UHFFFAOYSA-N
MW2244.81 g/mol
LogP20.83
Rot. Bonds18

About tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide (PubChem CID 158162819) has the molecular formula C111H128ClF4IN32O6 and a molecular weight of 2244.81 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide
PubChem CID158162819
Molecular FormulaC111H128ClF4IN32O6
Molecular Weight2244.81 g/mol
Exact Mass2242.94
IUPAC Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide
SMILESC=C(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2nn1C.I
InChIInChI=1S/2C29H33FN8O2.C24H27FN8.C15H12ClFN4.C14H22N4O2.HI/c2*1-18(2)26-21-15-19(7-9-23(21)35-36(26)6)25-22(30)17-32-27(34-25)33-24-10-8-20(16-31-24)37-11-13-38(14-12-37)28(39)40-29(3,4)5;1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;/h2*7-10,15-17H,1,11-14H2,2-6H3,(H,31,32,33,34);4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30);4-7H,1H2,2-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1H
InChIKeyKVAJUPGUPZLEMZ-UHFFFAOYSA-N
XLogP20.83
TPSA401.68 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.81
LogP ≤ 520.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide with MolForge

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Related Compounds

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,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
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 (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 66878244
tert-butyl 5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878337
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide?
The IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide (CID 158162819) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide.
What is the SMILES notation for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide?
The canonical SMILES for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide is C=C(C)c1c2cc(-c3nc(Cl)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.C=C(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2nn1C.I.
What is the InChIKey of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide?
The InChIKey is KVAJUPGUPZLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33FN8O2.C24H27FN8.C15H12ClFN4.C14H22N4O2.HI/c2*1-18(2)26-21-15-19(7-9-23(21)35-36(26)6)25-22(30)17-32-27(34-25)33-24-10-8-20(16-31-24)37-11-13-38(14-12-37)28(39)40-29(3,4)5;1-15(2)23-18-12-16(4-6-20(18)31-32(23)3)22-19(25)14-28-24(30-22)29-21-7-5-17(13-27-21)33-10-8-26-9-11-33;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;/h2*7-10,15-17H,1,11-14H2,2-6H3,(H,31,32,33,34);4-7,12-15,26H,8-11H2,1-3H3,(H,27,28,29,30);4-7H,1H2,2-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);1H.
What are the key properties of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide?
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide has a molecular weight of 2244.81 g/mol, XLogP of 20.83, 18 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 158162819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).