2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine

C44H29Cl2FN14 — CID 142855977

IUPAC2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine
SMILESFc1ccc(-c2cnccc2CNc2ccnc(-c3cccc(Cl)c3)n2)cc1-c1nccc(Nc2cc(-c3cc(Cl)cc(-c4nccc(Nc5ccncn5)n4)c3)ncn2)n1
InChIInChI=1S/C44H29Cl2FN14/c45-31-3-1-2-27(17-31)42-50-13-8-37(59-42)53-22-28-6-11-48-23-34(28)26-4-5-35(47)33(20-26)44-52-15-10-40(61-44)58-41-21-36(54-25-56-41)29-16-30(19-32(46)18-29)43-51-14-9-39(60-43)57-38-7-12-49-24-55-38/h1-21,23-25H,22H2,(H,50,53,59)(H,49,51,55,57,60)(H,52,54,56,58,61)
InChIKeyHMELCJYAZPZKLL-UHFFFAOYSA-N
MW843.72 g/mol
LogP9.91
Rot. Bonds12

About 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine

2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine (PubChem CID 142855977) has the molecular formula C44H29Cl2FN14 and a molecular weight of 843.72 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine
PubChem CID142855977
Molecular FormulaC44H29Cl2FN14
Molecular Weight843.72 g/mol
Exact Mass842.21
IUPAC Name2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine
SMILESFc1ccc(-c2cnccc2CNc2ccnc(-c3cccc(Cl)c3)n2)cc1-c1nccc(Nc2cc(-c3cc(Cl)cc(-c4nccc(Nc5ccncn5)n4)c3)ncn2)n1
InChIInChI=1S/C44H29Cl2FN14/c45-31-3-1-2-27(17-31)42-50-13-8-37(59-42)53-22-28-6-11-48-23-34(28)26-4-5-35(47)33(20-26)44-52-15-10-40(61-44)58-41-21-36(54-25-56-41)29-16-30(19-32(46)18-29)43-51-14-9-39(60-43)57-38-7-12-49-24-55-38/h1-21,23-25H,22H2,(H,50,53,59)(H,49,51,55,57,60)(H,52,54,56,58,61)
InChIKeyHMELCJYAZPZKLL-UHFFFAOYSA-N
XLogP9.91
TPSA177.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.72
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

SD-208
CID 10316032
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
N4-{2-[(2-aminopyrimidin-4-yl)amino]ethyl}-6-(3-chlorophenyl)pyrimidine-2,4-diamine
CID 44595856
4-[[4-[4-[2-(2-Chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510838
4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50908322
5'-chloro-N6-(3-fluorobenzyl)-N2'-(piperidin-4-yl)-2,4'-bipyridine-2',6-diamine
CID 60142135
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3R)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 66936931
N-[4-(aminomethyl)cyclohexyl]-5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 68405127
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 68405344
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 68405487
5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-N-piperidin-4-ylpyridin-2-amine
CID 68405601
5-chloro-4-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-piperidin-4-ylpyridin-2-amine
CID 68405606

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine (CID 142855977) is 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine is Fc1ccc(-c2cnccc2CNc2ccnc(-c3cccc(Cl)c3)n2)cc1-c1nccc(Nc2cc(-c3cc(Cl)cc(-c4nccc(Nc5ccncn5)n4)c3)ncn2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine?
The InChIKey is HMELCJYAZPZKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29Cl2FN14/c45-31-3-1-2-27(17-31)42-50-13-8-37(59-42)53-22-28-6-11-48-23-34(28)26-4-5-35(47)33(20-26)44-52-15-10-40(61-44)58-41-21-36(54-25-56-41)29-16-30(19-32(46)18-29)43-51-14-9-39(60-43)57-38-7-12-49-24-55-38/h1-21,23-25H,22H2,(H,50,53,59)(H,49,51,55,57,60)(H,52,54,56,58,61).
What are the key properties of 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine has a molecular weight of 843.72 g/mol, XLogP of 9.91, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[3-[3-[4-[[6-[3-chloro-5-[4-(pyrimidin-4-ylamino)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]amino]pyrimidin-2-yl]-4-fluorophenyl]-4-pyridinyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 142855977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).