2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine

C33H44N6O — CID 171470186

IUPAC2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine
SMILESCOc1ccc(-c2cc(NCC3CCN(C4CCNCC4)C3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C33H44N6O/c1-37-17-19-38(20-18-37)29-7-3-26(4-8-29)32-21-28(22-33(36-32)27-5-9-31(40-2)10-6-27)35-23-25-13-16-39(24-25)30-11-14-34-15-12-30/h3-10,21-22,25,30,34H,11-20,23-24H2,1-2H3,(H,35,36)
InChIKeyFMIJSWCPIBDJJN-UHFFFAOYSA-N
MW540.76 g/mol
LogP4.66
Rot. Bonds8

About 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine

2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine (PubChem CID 171470186) has the molecular formula C33H44N6O and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine
PubChem CID171470186
Molecular FormulaC33H44N6O
Molecular Weight540.76 g/mol
Exact Mass540.36
IUPAC Name2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine
SMILESCOc1ccc(-c2cc(NCC3CCN(C4CCNCC4)C3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C33H44N6O/c1-37-17-19-38(20-18-37)29-7-3-26(4-8-29)32-21-28(22-33(36-32)27-5-9-31(40-2)10-6-27)35-23-25-13-16-39(24-25)30-11-14-34-15-12-30/h3-10,21-22,25,30,34H,11-20,23-24H2,1-2H3,(H,35,36)
InChIKeyFMIJSWCPIBDJJN-UHFFFAOYSA-N
XLogP4.66
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-(piperidin-4-ylmethyl)aniline
CID 112719835
N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-4-amine
CID 171470104
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
N-(piperidin-4-ylmethyl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 112721147
4-piperidin-1-yl-N-(piperidin-4-ylmethyl)aniline
CID 79708174
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
CID 172623883
4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one
CID 123791506
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-methoxy-6-methylpyrimidin-2-amine
CID 112691744
N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
CID 171470095

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine (CID 171470186) is 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine is COc1ccc(-c2cc(NCC3CCN(C4CCNCC4)C3)cc(-c3ccc(N4CCN(C)CC4)cc3)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine?
The InChIKey is FMIJSWCPIBDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O/c1-37-17-19-38(20-18-37)29-7-3-26(4-8-29)32-21-28(22-33(36-32)27-5-9-31(40-2)10-6-27)35-23-25-13-16-39(24-25)30-11-14-34-15-12-30/h3-10,21-22,25,30,34H,11-20,23-24H2,1-2H3,(H,35,36).
What are the key properties of 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine?
2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine has a molecular weight of 540.76 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 171470186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).