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

C41H50N6O3 — CID 126644359

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCOCC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C41H50N6O3/c1-45-17-19-46(20-18-45)27-30-5-11-33(12-6-30)34-15-9-32(10-16-34)29-50-39-4-2-3-38(39)44-41(48)37-25-36(26-43-40(37)42)35-13-7-31(8-14-35)28-47-21-23-49-24-22-47/h5-16,25-26,38-39H,2-4,17-24,27-29H2,1H3,(H2,42,43)(H,44,48)/t38-,39-/m0/s1
InChIKeyQNCJOEWNZKZEMF-YDAXCOIMSA-N
MW674.89 g/mol
LogP5.45
Rot. Bonds11

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 126644359) has the molecular formula C41H50N6O3 and a molecular weight of 674.89 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
PubChem CID126644359
Molecular FormulaC41H50N6O3
Molecular Weight674.89 g/mol
Exact Mass674.39
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCOCC6)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C41H50N6O3/c1-45-17-19-46(20-18-45)27-30-5-11-33(12-6-30)34-15-9-32(10-16-34)29-50-39-4-2-3-38(39)44-41(48)37-25-36(26-43-40(37)42)35-13-7-31(8-14-35)28-47-21-23-49-24-22-47/h5-16,25-26,38-39H,2-4,17-24,27-29H2,1H3,(H2,42,43)(H,44,48)/t38-,39-/m0/s1
InChIKeyQNCJOEWNZKZEMF-YDAXCOIMSA-N
XLogP5.45
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 55.45
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (CID 126644359) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(CN6CCOCC6)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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QNCJOEWNZKZEMF-YDAXCOIMSA-N. The full InChI is InChI=1S/C41H50N6O3/c1-45-17-19-46(20-18-45)27-30-5-11-33(12-6-30)34-15-9-32(10-16-34)29-50-39-4-2-3-38(39)44-41(48)37-25-36(26-43-40(37)42)35-13-7-31(8-14-35)28-47-21-23-49-24-22-47/h5-16,25-26,38-39H,2-4,17-24,27-29H2,1H3,(H2,42,43)(H,44,48)/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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 674.89 g/mol, XLogP of 5.45, 11 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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).