5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine

C92H104BrN27O8 — CID 158691392

IUPAC5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N)n[nH]1.[C-]#[N+]c1ccc(Br)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(C4CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C25H29N7O3.C22H24N6O.C20H21N7O.C19H27N5O3.C6H3BrN2/c1-25(2,3)35-24(33)32-12-10-31(11-13-32)18-7-8-19(21(14-18)34-5)20-15-23(30-29-20)28-17-6-9-22(26-4)27-16-17;1-23-21-7-5-17(14-24-21)25-22-13-19(26-27-22)18-6-4-16(12-20(18)29-3)15-8-10-28(2)11-9-15;1-21-19-6-3-14(13-23-19)24-20-12-17(25-26-20)16-5-4-15(11-18(16)28-2)27-9-7-22-8-10-27;1-19(2,3)27-18(25)24-9-7-23(8-10-24)13-5-6-14(16(11-13)26-4)15-12-17(20)22-21-15;1-8-6-3-2-5(7)4-9-6/h6-9,14-16H,10-13H2,1-3,5H3,(H2,28,29,30);4-7,12-15H,8-11H2,2-3H3,(H2,25,26,27);3-6,11-13,22H,7-10H2,2H3,(H2,24,25,26);5-6,11-12H,7-10H2,1-4H3,(H3,20,21,22);2-4H
InChIKeyIGJVDUGEOWCZNZ-UHFFFAOYSA-N
MW1795.93 g/mol
LogP17.72
Rot. Bonds18

About 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine

5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine (PubChem CID 158691392) has the molecular formula C92H104BrN27O8 and a molecular weight of 1795.93 g/mol. Its IUPAC name is 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
PubChem CID158691392
Molecular FormulaC92H104BrN27O8
Molecular Weight1795.93 g/mol
Exact Mass1793.77
IUPAC Name5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N)n[nH]1.[C-]#[N+]c1ccc(Br)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(C4CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C25H29N7O3.C22H24N6O.C20H21N7O.C19H27N5O3.C6H3BrN2/c1-25(2,3)35-24(33)32-12-10-31(11-13-32)18-7-8-19(21(14-18)34-5)20-15-23(30-29-20)28-17-6-9-22(26-4)27-16-17;1-23-21-7-5-17(14-24-21)25-22-13-19(26-27-22)18-6-4-16(12-20(18)29-3)15-8-10-28(2)11-9-15;1-21-19-6-3-14(13-23-19)24-20-12-17(25-26-20)16-5-4-15(11-18(16)28-2)27-9-7-22-8-10-27;1-19(2,3)27-18(25)24-9-7-23(8-10-24)13-5-6-14(16(11-13)26-4)15-12-17(20)22-21-15;1-8-6-3-2-5(7)4-9-6/h6-9,14-16H,10-13H2,1-3,5H3,(H2,28,29,30);4-7,12-15H,8-11H2,2-3H3,(H2,25,26,27);3-6,11-13,22H,7-10H2,2H3,(H2,24,25,26);5-6,11-12H,7-10H2,1-4H3,(H3,20,21,22);2-4H
InChIKeyIGJVDUGEOWCZNZ-UHFFFAOYSA-N
XLogP17.72
TPSA366.82 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.93
LogP ≤ 517.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine with MolForge

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Related Compounds

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tert-butyl 4-[4-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine?
The IUPAC name of 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine (CID 158691392) is 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine.
What is the SMILES notation for 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine?
The canonical SMILES for 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine is COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cc(N)n[nH]1.[C-]#[N+]c1ccc(Br)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(C4CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1ccc(Nc2cc(-c3ccc(N4CCNCC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine?
The InChIKey is IGJVDUGEOWCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C22H24N6O.C20H21N7O.C19H27N5O3.C6H3BrN2/c1-25(2,3)35-24(33)32-12-10-31(11-13-32)18-7-8-19(21(14-18)34-5)20-15-23(30-29-20)28-17-6-9-22(26-4)27-16-17;1-23-21-7-5-17(14-24-21)25-22-13-19(26-27-22)18-6-4-16(12-20(18)29-3)15-8-10-28(2)11-9-15;1-21-19-6-3-14(13-23-19)24-20-12-17(25-26-20)16-5-4-15(11-18(16)28-2)27-9-7-22-8-10-27;1-19(2,3)27-18(25)24-9-7-23(8-10-24)13-5-6-14(16(11-13)26-4)15-12-17(20)22-21-15;1-8-6-3-2-5(7)4-9-6/h6-9,14-16H,10-13H2,1-3,5H3,(H2,28,29,30);4-7,12-15H,8-11H2,2-3H3,(H2,25,26,27);3-6,11-13,22H,7-10H2,2H3,(H2,24,25,26);5-6,11-12H,7-10H2,1-4H3,(H3,20,21,22);2-4H.
What are the key properties of 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine?
5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine has a molecular weight of 1795.93 g/mol, XLogP of 17.72, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine is sourced from PubChem (CID 158691392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).