tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid

C52H60Cl2F2N10O7 — CID 158008323

IUPACtert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ncccc1CN.CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1.O=C(O)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C26H29ClFN5O3.C14H12ClFN2O2.C12H19N3O2/c1-26(2,3)36-25(35)32-16-21-18(7-5-12-29-21)15-31-24(34)20-9-10-22(27)33-23(20)30-13-11-17-6-4-8-19(28)14-17;15-12-5-4-11(14(19)20)13(18-12)17-7-6-9-2-1-3-10(16)8-9;1-12(2,3)17-11(16)15-8-10-9(7-13)5-4-6-14-10/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35);1-5,8H,6-7H2,(H,17,18)(H,19,20);4-6H,7-8,13H2,1-3H3,(H,15,16)
InChIKeyFEOPBSVOGLSYGT-UHFFFAOYSA-N
MW1046.02 g/mol
LogP9.67
Rot. Bonds17

About tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid

tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid (PubChem CID 158008323) has the molecular formula C52H60Cl2F2N10O7 and a molecular weight of 1046.02 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid
PubChem CID158008323
Molecular FormulaC52H60Cl2F2N10O7
Molecular Weight1046.02 g/mol
Exact Mass1044.40
IUPAC Nametert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ncccc1CN.CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1.O=C(O)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C26H29ClFN5O3.C14H12ClFN2O2.C12H19N3O2/c1-26(2,3)36-25(35)32-16-21-18(7-5-12-29-21)15-31-24(34)20-9-10-22(27)33-23(20)30-13-11-17-6-4-8-19(28)14-17;15-12-5-4-11(14(19)20)13(18-12)17-7-6-9-2-1-3-10(16)8-9;1-12(2,3)17-11(16)15-8-10-9(7-13)5-4-6-14-10/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35);1-5,8H,6-7H2,(H,17,18)(H,19,20);4-6H,7-8,13H2,1-3H3,(H,15,16)
InChIKeyFEOPBSVOGLSYGT-UHFFFAOYSA-N
XLogP9.67
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001046.02
LogP ≤ 59.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11657082
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 58657785
5-[2-(3-Chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354434
5-[2-(3-Chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354715
tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
CID 59740851
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 66838910
5-Chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 66838977
6-[4-[6-(3-Chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 66839054
5-[4-(4-Acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid
CID 68650065
2-[4-[[6-[[(2-Chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
CID 71223844
4-[[6-(5-Chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118211213
4-[[6-(5-Chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]-2-fluoropyridine-3-carboxylic acid
CID 122682401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid (CID 158008323) is tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCc1ncccc1CN.CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1.O=C(O)c1ccc(Cl)nc1NCCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid?
The InChIKey is FEOPBSVOGLSYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3.C14H12ClFN2O2.C12H19N3O2/c1-26(2,3)36-25(35)32-16-21-18(7-5-12-29-21)15-31-24(34)20-9-10-22(27)33-23(20)30-13-11-17-6-4-8-19(28)14-17;15-12-5-4-11(14(19)20)13(18-12)17-7-6-9-2-1-3-10(16)8-9;1-12(2,3)17-11(16)15-8-10-9(7-13)5-4-6-14-10/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35);1-5,8H,6-7H2,(H,17,18)(H,19,20);4-6H,7-8,13H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid?
tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid has a molecular weight of 1046.02 g/mol, XLogP of 9.67, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158008323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).