N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

C65H65Cl2N19O — CID 159393792

IUPACN-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCN1CCN(CCc2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c(Cl)c2)CC1.Cc1[nH]c2ncccc2c1-c1ccnc(Nc2ccc(N)cc2)n1.Clc1cc(CCN2CCOCC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C24H26ClN7.C23H23ClN6O.C18H16N6/c1-31-11-13-32(14-12-31)10-7-17-4-5-22(20(25)15-17)30-24-27-9-6-21(29-24)19-16-28-23-18(19)3-2-8-26-23;24-19-14-16(6-9-30-10-12-31-13-11-30)3-4-21(19)29-23-26-8-5-20(28-23)18-15-27-22-17(18)2-1-7-25-22;1-11-16(14-3-2-9-20-17(14)22-11)15-8-10-21-18(24-15)23-13-6-4-12(19)5-7-13/h2-6,8-9,15-16H,7,10-14H2,1H3,(H,26,28)(H,27,29,30);1-5,7-8,14-15H,6,9-13H2,(H,25,27)(H,26,28,29);2-10H,19H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyLMLLWFMYFYIORO-UHFFFAOYSA-N
MW1199.27 g/mol
LogP12.15
Rot. Bonds15

About N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 159393792) has the molecular formula C65H65Cl2N19O and a molecular weight of 1199.27 g/mol. Its IUPAC name is N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound NameN-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID159393792
Molecular FormulaC65H65Cl2N19O
Molecular Weight1199.27 g/mol
Exact Mass1197.50
IUPAC NameN-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCN1CCN(CCc2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c(Cl)c2)CC1.Cc1[nH]c2ncccc2c1-c1ccnc(Nc2ccc(N)cc2)n1.Clc1cc(CCN2CCOCC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C24H26ClN7.C23H23ClN6O.C18H16N6/c1-31-11-13-32(14-12-31)10-7-17-4-5-22(20(25)15-17)30-24-27-9-6-21(29-24)19-16-28-23-18(19)3-2-8-26-23;24-19-14-16(6-9-30-10-12-31-13-11-30)3-4-21(19)29-23-26-8-5-20(28-23)18-15-27-22-17(18)2-1-7-25-22;1-11-16(14-3-2-9-20-17(14)22-11)15-8-10-21-18(24-15)23-13-6-4-12(19)5-7-13/h2-6,8-9,15-16H,7,10-14H2,1H3,(H,26,28)(H,27,29,30);1-5,7-8,14-15H,6,9-13H2,(H,25,27)(H,26,28,29);2-10H,19H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyLMLLWFMYFYIORO-UHFFFAOYSA-N
XLogP12.15
TPSA244.44 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.27
LogP ≤ 512.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine with MolForge

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Related Compounds

2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 58692213
N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 58692235
N-[4-[2-(diethylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 56663293
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
CID 24762454
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
CID 89220744
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
CID 69120069
N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(3-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(4-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-(2-methylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 157498117
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
4-[3-(1-methylpiperidin-4-yl)propyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164771
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 159393792) is N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine is CN1CCN(CCc2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c(Cl)c2)CC1.Cc1[nH]c2ncccc2c1-c1ccnc(Nc2ccc(N)cc2)n1.Clc1cc(CCN2CCOCC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is LMLLWFMYFYIORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7.C23H23ClN6O.C18H16N6/c1-31-11-13-32(14-12-31)10-7-17-4-5-22(20(25)15-17)30-24-27-9-6-21(29-24)19-16-28-23-18(19)3-2-8-26-23;24-19-14-16(6-9-30-10-12-31-13-11-30)3-4-21(19)29-23-26-8-5-20(28-23)18-15-27-22-17(18)2-1-7-25-22;1-11-16(14-3-2-9-20-17(14)22-11)15-8-10-21-18(24-15)23-13-6-4-12(19)5-7-13/h2-6,8-9,15-16H,7,10-14H2,1H3,(H,26,28)(H,27,29,30);1-5,7-8,14-15H,6,9-13H2,(H,25,27)(H,26,28,29);2-10H,19H2,1H3,(H,20,22)(H,21,23,24).
What are the key properties of N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 1199.27 g/mol, XLogP of 12.15, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;N-[2-chloro-4-(2-morpholin-4-ylethyl)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 159393792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).