N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine

C30H39N5O — CID 167465723

IUPACN-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
SMILESCOc1cccc(CN(Cc2ccc(N3CCCC3)cc2)c2ccnc(CN3CCN(C)CC3)c2)c1
InChIInChI=1S/C30H39N5O/c1-32-16-18-33(19-17-32)24-27-21-29(12-13-31-27)35(23-26-6-5-7-30(20-26)36-2)22-25-8-10-28(11-9-25)34-14-3-4-15-34/h5-13,20-21H,3-4,14-19,22-24H2,1-2H3
InChIKeyXXOYGARTXRVPHC-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.64
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine

N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine (PubChem CID 167465723) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
PubChem CID167465723
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
SMILESCOc1cccc(CN(Cc2ccc(N3CCCC3)cc2)c2ccnc(CN3CCN(C)CC3)c2)c1
InChIInChI=1S/C30H39N5O/c1-32-16-18-33(19-17-32)24-27-21-29(12-13-31-27)35(23-26-6-5-7-30(20-26)36-2)22-25-8-10-28(11-9-25)34-14-3-4-15-34/h5-13,20-21H,3-4,14-19,22-24H2,1-2H3
InChIKeyXXOYGARTXRVPHC-UHFFFAOYSA-N
XLogP4.64
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-2-(piperidin-1-ylmethyl)pyridin-4-amine
CID 167466286
N-[(3-methoxyphenyl)methyl]-2-(piperidin-1-ylmethyl)-N-(quinolin-7-ylmethyl)pyridin-4-amine
CID 167465398
N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
CID 167465477
N-[(3-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
CID 167465553
N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 167465735
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
N-[[3-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-2-(2-morpholin-4-ylethoxymethyl)pyridin-4-amine
CID 167466359
4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine
CID 167466170
N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465345
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466330
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-4-amine
CID 167465242
N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
CID 167465463

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine (CID 167465723) is N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine is COc1cccc(CN(Cc2ccc(N3CCCC3)cc2)c2ccnc(CN3CCN(C)CC3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine?
The InChIKey is XXOYGARTXRVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-32-16-18-33(19-17-32)24-27-21-29(12-13-31-27)35(23-26-6-5-7-30(20-26)36-2)22-25-8-10-28(11-9-25)34-14-3-4-15-34/h5-13,20-21H,3-4,14-19,22-24H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine?
N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine has a molecular weight of 485.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine is sourced from PubChem (CID 167465723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).