N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine

C30H33N9O2 — CID 121347971

IUPACN-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccncc54)ncn3)cc2)CC1
InChIInChI=1S/C30H33N9O2/c1-4-37-11-13-38(14-12-37)23-7-5-21(6-8-23)34-28-18-29(33-20-32-28)39-27-19-31-10-9-26(27)36-30(39)35-22-15-24(40-2)17-25(16-22)41-3/h5-10,15-20H,4,11-14H2,1-3H3,(H,35,36)(H,32,33,34)
InChIKeyDOMVOHPJBIKQNU-UHFFFAOYSA-N
MW551.66 g/mol
LogP4.86
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine

N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine (PubChem CID 121347971) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine
PubChem CID121347971
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC NameN-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccncc54)ncn3)cc2)CC1
InChIInChI=1S/C30H33N9O2/c1-4-37-11-13-38(14-12-37)23-7-5-21(6-8-23)34-28-18-29(33-20-32-28)39-27-19-31-10-9-26(27)36-30(39)35-22-15-24(40-2)17-25(16-22)41-3/h5-10,15-20H,4,11-14H2,1-3H3,(H,35,36)(H,32,33,34)
InChIKeyDOMVOHPJBIKQNU-UHFFFAOYSA-N
XLogP4.86
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
CID 121347964
3-(6-chloropyrimidin-4-yl)-N-(3,5-dimethoxyphenyl)imidazo[4,5-c]pyridin-2-amine
CID 121347955
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine
CID 59822457
3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 155806641
N-(4-ethoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862274
methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one
CID 140667094
6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 130316502
1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
CID 163436418

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine (CID 121347971) is N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine is CCN1CCN(c2ccc(Nc3cc(-n4c(Nc5cc(OC)cc(OC)c5)nc5ccncc54)ncn3)cc2)CC1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine?
The InChIKey is DOMVOHPJBIKQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-4-37-11-13-38(14-12-37)23-7-5-21(6-8-23)34-28-18-29(33-20-32-28)39-27-19-31-10-9-26(27)36-30(39)35-22-15-24(40-2)17-25(16-22)41-3/h5-10,15-20H,4,11-14H2,1-3H3,(H,35,36)(H,32,33,34).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine?
N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine has a molecular weight of 551.66 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine is sourced from PubChem (CID 121347971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).