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

C41H51N7O2 — CID 126644618

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(N6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C41H51N7O2/c1-45-18-22-47(23-19-45)28-30-6-10-32(11-7-30)33-12-8-31(9-13-33)29-50-39-5-3-4-38(39)44-41(49)37-26-35(27-43-40(37)42)34-14-16-36(17-15-34)48-24-20-46(2)21-25-48/h6-17,26-27,38-39H,3-5,18-25,28-29H2,1-2H3,(H2,42,43)(H,44,49)/t38-,39-/m0/s1
InChIKeyNFGONRLKEUKLOP-YDAXCOIMSA-N
MW673.91 g/mol
LogP5.36
Rot. Bonds10

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 126644618) has the molecular formula C41H51N7O2 and a molecular weight of 673.91 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID126644618
Molecular FormulaC41H51N7O2
Molecular Weight673.91 g/mol
Exact Mass673.41
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(N6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C41H51N7O2/c1-45-18-22-47(23-19-45)28-30-6-10-32(11-7-30)33-12-8-31(9-13-33)29-50-39-5-3-4-38(39)44-41(49)37-26-35(27-43-40(37)42)34-14-16-36(17-15-34)48-24-20-46(2)21-25-48/h6-17,26-27,38-39H,3-5,18-25,28-29H2,1-2H3,(H2,42,43)(H,44,49)/t38-,39-/m0/s1
InChIKeyNFGONRLKEUKLOP-YDAXCOIMSA-N
XLogP5.36
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 126644618) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(N6CCN(C)CC6)cc5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is NFGONRLKEUKLOP-YDAXCOIMSA-N. The full InChI is InChI=1S/C41H51N7O2/c1-45-18-22-47(23-19-45)28-30-6-10-32(11-7-30)33-12-8-31(9-13-33)29-50-39-5-3-4-38(39)44-41(49)37-26-35(27-43-40(37)42)34-14-16-36(17-15-34)48-24-20-46(2)21-25-48/h6-17,26-27,38-39H,3-5,18-25,28-29H2,1-2H3,(H2,42,43)(H,44,49)/t38-,39-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 673.91 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).