2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide

C54H62Br2N10O6 — CID 158672010

IUPAC2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CCC[C@@H]4OCc4ccccc4)c3)cc2)CC1.Nc1ncc(Br)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C30H37N5O2.C18H20BrN3O2.C6H5BrN2O2/c1-34-14-16-35(17-15-34)20-22-10-12-24(13-11-22)25-18-26(29(31)32-19-25)30(36)33-27-8-5-9-28(27)37-21-23-6-3-2-4-7-23;19-13-9-14(17(20)21-10-13)18(23)22-15-7-4-8-16(15)24-11-12-5-2-1-3-6-12;7-3-1-4(6(10)11)5(8)9-2-3/h2-4,6-7,10-13,18-19,27-28H,5,8-9,14-17,20-21H2,1H3,(H2,31,32)(H,33,36);1-3,5-6,9-10,15-16H,4,7-8,11H2,(H2,20,21)(H,22,23);1-2H,(H2,8,9)(H,10,11)/t27-,28-;15-,16-;/m00./s1
InChIKeyIEBHUCREWCRMBZ-LXEJLSBFSA-N
MW1106.96 g/mol
LogP8.36
Rot. Bonds14

About 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide

2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide (PubChem CID 158672010) has the molecular formula C54H62Br2N10O6 and a molecular weight of 1106.96 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
PubChem CID158672010
Molecular FormulaC54H62Br2N10O6
Molecular Weight1106.96 g/mol
Exact Mass1104.32
IUPAC Name2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CCC[C@@H]4OCc4ccccc4)c3)cc2)CC1.Nc1ncc(Br)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C30H37N5O2.C18H20BrN3O2.C6H5BrN2O2/c1-34-14-16-35(17-15-34)20-22-10-12-24(13-11-22)25-18-26(29(31)32-19-25)30(36)33-27-8-5-9-28(27)37-21-23-6-3-2-4-7-23;19-13-9-14(17(20)21-10-13)18(23)22-15-7-4-8-16(15)24-11-12-5-2-1-3-6-12;7-3-1-4(6(10)11)5(8)9-2-3/h2-4,6-7,10-13,18-19,27-28H,5,8-9,14-17,20-21H2,1H3,(H2,31,32)(H,33,36);1-3,5-6,9-10,15-16H,4,7-8,11H2,(H2,20,21)(H,22,23);1-2H,(H2,8,9)(H,10,11)/t27-,28-;15-,16-;/m00./s1
InChIKeyIEBHUCREWCRMBZ-LXEJLSBFSA-N
XLogP8.36
TPSA237.17 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.96
LogP ≤ 58.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide with MolForge

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Related Compounds

US10125118, Example 229
CID 126644040
US10125118, Example 226
CID 126644107
US10125118, Example 363
CID 126644110
US10125118, Example 227
CID 126644290
US10125118, Example 384
CID 126644306
US10125118, Example 364
CID 126644344
US10125118, Example 225
CID 126644420
US10125118, Example 230
CID 126644440
US10125118, Example 237
CID 126644454
US10125118, Example 222
CID 126644525
US10125118, Example 386
CID 126644543
US10125118, Example 236
CID 126644559

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide (CID 158672010) is 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CCC[C@@H]4OCc4ccccc4)c3)cc2)CC1.Nc1ncc(Br)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccccc1.Nc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide?
The InChIKey is IEBHUCREWCRMBZ-LXEJLSBFSA-N. The full InChI is InChI=1S/C30H37N5O2.C18H20BrN3O2.C6H5BrN2O2/c1-34-14-16-35(17-15-34)20-22-10-12-24(13-11-22)25-18-26(29(31)32-19-25)30(36)33-27-8-5-9-28(27)37-21-23-6-3-2-4-7-23;19-13-9-14(17(20)21-10-13)18(23)22-15-7-4-8-16(15)24-11-12-5-2-1-3-6-12;7-3-1-4(6(10)11)5(8)9-2-3/h2-4,6-7,10-13,18-19,27-28H,5,8-9,14-17,20-21H2,1H3,(H2,31,32)(H,33,36);1-3,5-6,9-10,15-16H,4,7-8,11H2,(H2,20,21)(H,22,23);1-2H,(H2,8,9)(H,10,11)/t27-,28-;15-,16-;/m00./s1.
What are the key properties of 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide?
2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide has a molecular weight of 1106.96 g/mol, XLogP of 8.36, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 158672010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).