2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile

C44H39N11O2S2 — CID 70169879

IUPAC2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1OC.N#CC(c1ccnc(NCCc2ccc(N)cc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C23H21N5O2S.C21H18N6S/c1-29-19-8-7-15(13-20(19)30-2)9-11-25-23-26-12-10-17(28-23)16(14-24)22-27-18-5-3-4-6-21(18)31-22;22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,25,26,28);1-8,10,12,16H,9,11,23H2,(H,24,25,27)
InChIKeyLEZYDZZJMKDGMO-UHFFFAOYSA-N
MW818.01 g/mol
LogP8.39
Rot. Bonds14

About 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile

2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 70169879) has the molecular formula C44H39N11O2S2 and a molecular weight of 818.01 g/mol. Its IUPAC name is 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID70169879
Molecular FormulaC44H39N11O2S2
Molecular Weight818.01 g/mol
Exact Mass817.27
IUPAC Name2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1OC.N#CC(c1ccnc(NCCc2ccc(N)cc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C23H21N5O2S.C21H18N6S/c1-29-19-8-7-15(13-20(19)30-2)9-11-25-23-26-12-10-17(28-23)16(14-24)22-27-18-5-3-4-6-21(18)31-22;22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,25,26,28);1-8,10,12,16H,9,11,23H2,(H,24,25,27)
InChIKeyLEZYDZZJMKDGMO-UHFFFAOYSA-N
XLogP8.39
TPSA193.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.01
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 70169879) is 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile is COc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1OC.N#CC(c1ccnc(NCCc2ccc(N)cc2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is LEZYDZZJMKDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C21H18N6S/c1-29-19-8-7-15(13-20(19)30-2)9-11-25-23-26-12-10-17(28-23)16(14-24)22-27-18-5-3-4-6-21(18)31-22;22-13-16(20-26-18-3-1-2-4-19(18)28-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(23)8-6-14/h3-8,10,12-13,16H,9,11H2,1-2H3,(H,25,26,28);1-8,10,12,16H,9,11,23H2,(H,24,25,27).
What are the key properties of 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 818.01 g/mol, XLogP of 8.39, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(1,3-benzothiazol-2-yl)acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 70169879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).