N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine

C38H26Cl2N6O2 — CID 155662021

IUPACN-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine
SMILESClc1c(Oc2cccc(Oc3cccc(N(c4ccccc4)c4ccncn4)c3Cl)c2)cccc1N(c1ccccc1)c1ccncn1
InChIInChI=1S/C38H26Cl2N6O2/c39-37-31(45(27-10-3-1-4-11-27)35-20-22-41-25-43-35)16-8-18-33(37)47-29-14-7-15-30(24-29)48-34-19-9-17-32(38(34)40)46(28-12-5-2-6-13-28)36-21-23-42-26-44-36/h1-26H
InChIKeyHDQTYGVHDZATIV-UHFFFAOYSA-N
MW669.57 g/mol
LogP11.10
Rot. Bonds10

About N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine

N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine (PubChem CID 155662021) has the molecular formula C38H26Cl2N6O2 and a molecular weight of 669.57 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine
PubChem CID155662021
Molecular FormulaC38H26Cl2N6O2
Molecular Weight669.57 g/mol
Exact Mass668.15
IUPAC NameN-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine
SMILESClc1c(Oc2cccc(Oc3cccc(N(c4ccccc4)c4ccncn4)c3Cl)c2)cccc1N(c1ccccc1)c1ccncn1
InChIInChI=1S/C38H26Cl2N6O2/c39-37-31(45(27-10-3-1-4-11-27)35-20-22-41-25-43-35)16-8-18-33(37)47-29-14-7-15-30(24-29)48-34-19-9-17-32(38(34)40)46(28-12-5-2-6-13-28)36-21-23-42-26-44-36/h1-26H
InChIKeyHDQTYGVHDZATIV-UHFFFAOYSA-N
XLogP11.10
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.57
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N,N-diphenyl-3-[3-(N-phenylanilino)phenoxy]aniline
CID 118220078
N-[2-(aminomethyl)-3-chlorophenyl]-N-phenylpyrimidin-4-amine
CID 91140363
2-N,2-N-bis(4-tert-butylphenyl)-6-N-(2-chloro-3-phenoxyphenyl)-6-N-phenylpyridine-2,6-diamine;6-N-(3-bromo-2-chlorophenyl)-2-N,2-N-bis(4-tert-butylphenyl)-6-N-phenylpyridine-2,6-diamine;phenol
CID 159716031
10-[2-chloro-3-(N-phenylanilino)phenoxy]-7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 155397681
2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 166974470
N-[2-(aminomethyl)-3,5-dichlorophenyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 91111532
2-chloro-1-N,3-N-bis(3-chlorophenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 134305211
N'-(3-methoxyphenyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
CID 61251850
2-[N-ethyl-4-(3-phenyl-N-pyrimidin-4-ylanilino)anilino]ethanol
CID 91566746
3-N-(2,3-dichlorophenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 118220081
4-(3-methoxyphenoxy)pyrimidine
CID 140584284
2-(2-methoxy-N-pyrimidin-4-ylanilino)-N-methylbenzamide
CID 174930703

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine?
The IUPAC name of N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine (CID 155662021) is N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine is Clc1c(Oc2cccc(Oc3cccc(N(c4ccccc4)c4ccncn4)c3Cl)c2)cccc1N(c1ccccc1)c1ccncn1.
What is the InChIKey of N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine?
The InChIKey is HDQTYGVHDZATIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26Cl2N6O2/c39-37-31(45(27-10-3-1-4-11-27)35-20-22-41-25-43-35)16-8-18-33(37)47-29-14-7-15-30(24-29)48-34-19-9-17-32(38(34)40)46(28-12-5-2-6-13-28)36-21-23-42-26-44-36/h1-26H.
What are the key properties of N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine?
N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine has a molecular weight of 669.57 g/mol, XLogP of 11.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[3-[2-chloro-3-(N-pyrimidin-4-ylanilino)phenoxy]phenoxy]phenyl]-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 155662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).