N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C22H22N6S — CID 44564751

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIInChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26)
InChIKeyLEIAHMPZLJHAET-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.25
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 44564751) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID44564751
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIInChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26)
InChIKeyLEIAHMPZLJHAET-UHFFFAOYSA-N
XLogP4.25
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile
CID 10109823
5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
Thienopyrimidine deriv. 60
CID 6540010
Thienopyrimidine deriv. 82
CID 6540015
Thienopyrimidine deriv. 83
CID 6540016
[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 10091185
Ikk-IN-3
CID 10215156
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 44564751) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is LEIAHMPZLJHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-27-12-14-28(15-13-27)20-10-11-23-22(26-20)24-17-8-6-16(7-9-17)21-25-18-4-2-3-5-19(18)29-21/h2-11H,12-15H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 402.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 44564751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).