N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine

C34H43ClN6O4 — CID 3365497

IUPACN-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
SMILESC=CCc1ccc(OCCOc2c(Cl)cc(C=NNc3cc(N4CCCCC4)nc(N4CCCCC4)n3)cc2OC)c(OC)c1
InChIInChI=1S/C34H43ClN6O4/c1-4-11-25-12-13-28(29(21-25)42-2)44-18-19-45-33-27(35)20-26(22-30(33)43-3)24-36-39-31-23-32(40-14-7-5-8-15-40)38-34(37-31)41-16-9-6-10-17-41/h4,12-13,20-24H,1,5-11,14-19H2,2-3H3,(H,37,38,39)
InChIKeyOSQKNHQMEOSMTG-UHFFFAOYSA-N
MW635.21 g/mol
LogP6.76
Rot. Bonds14

About N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine

N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine (PubChem CID 3365497) has the molecular formula C34H43ClN6O4 and a molecular weight of 635.21 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
PubChem CID3365497
Molecular FormulaC34H43ClN6O4
Molecular Weight635.21 g/mol
Exact Mass634.30
IUPAC NameN-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
SMILESC=CCc1ccc(OCCOc2c(Cl)cc(C=NNc3cc(N4CCCCC4)nc(N4CCCCC4)n3)cc2OC)c(OC)c1
InChIInChI=1S/C34H43ClN6O4/c1-4-11-25-12-13-28(29(21-25)42-2)44-18-19-45-33-27(35)20-26(22-30(33)43-3)24-36-39-31-23-32(40-14-7-5-8-15-40)38-34(37-31)41-16-9-6-10-17-41/h4,12-13,20-24H,1,5-11,14-19H2,2-3H3,(H,37,38,39)
InChIKeyOSQKNHQMEOSMTG-UHFFFAOYSA-N
XLogP6.76
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 136690058
4-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135641493
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 4292217
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4597499
[4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3869055
3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
CID 2228014
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
CID 137126682
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870787
N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
N-[(2,4-dichlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2853645
3-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 5340802

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine (CID 3365497) is N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine is C=CCc1ccc(OCCOc2c(Cl)cc(C=NNc3cc(N4CCCCC4)nc(N4CCCCC4)n3)cc2OC)c(OC)c1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The InChIKey is OSQKNHQMEOSMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN6O4/c1-4-11-25-12-13-28(29(21-25)42-2)44-18-19-45-33-27(35)20-26(22-30(33)43-3)24-36-39-31-23-32(40-14-7-5-8-15-40)38-34(37-31)41-16-9-6-10-17-41/h4,12-13,20-24H,1,5-11,14-19H2,2-3H3,(H,37,38,39).
What are the key properties of N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine has a molecular weight of 635.21 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 3365497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).