2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C42H53N7O2 — CID 126644305

IUPAC2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C42H53N7O2/c1-46-18-22-48(23-19-46)28-31-6-12-34(13-7-31)35-16-10-33(11-17-35)30-51-40-5-3-4-39(40)45-42(50)38-26-37(27-44-41(38)43)36-14-8-32(9-15-36)29-49-24-20-47(2)21-25-49/h6-17,26-27,39-40H,3-5,18-25,28-30H2,1-2H3,(H2,43,44)(H,45,50)/t39-,40-/m0/s1
InChIKeyWHHWIJPRMHHJLY-ZAQUEYBZSA-N
MW687.93 g/mol
LogP5.36
Rot. Bonds11

About 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644305) has the molecular formula C42H53N7O2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644305
Molecular FormulaC42H53N7O2
Molecular Weight687.93 g/mol
Exact Mass687.43
IUPAC Name2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C42H53N7O2/c1-46-18-22-48(23-19-46)28-31-6-12-34(13-7-31)35-16-10-33(11-17-35)30-51-40-5-3-4-39(40)45-42(50)38-26-37(27-44-41(38)43)36-14-8-32(9-15-36)29-49-24-20-47(2)21-25-49/h6-17,26-27,39-40H,3-5,18-25,28-30H2,1-2H3,(H2,43,44)(H,45,50)/t39-,40-/m0/s1
InChIKeyWHHWIJPRMHHJLY-ZAQUEYBZSA-N
XLogP5.36
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644305) is 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is WHHWIJPRMHHJLY-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H53N7O2/c1-46-18-22-48(23-19-46)28-31-6-12-34(13-7-31)35-16-10-33(11-17-35)30-51-40-5-3-4-39(40)45-42(50)38-26-37(27-44-41(38)43)36-14-8-32(9-15-36)29-49-24-20-47(2)21-25-49/h6-17,26-27,39-40H,3-5,18-25,28-30H2,1-2H3,(H2,43,44)(H,45,50)/t39-,40-/m0/s1.
What are the key properties of 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 687.93 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).