2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine

C25H25F3N6OS — CID 87070990

IUPAC2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(N)CC4)n3)sc2c1
InChIInChI=1S/C25H25F3N6OS/c1-35-18-10-11-19-20(12-18)36-24(31-19)34-22-13-21(25(27,28)14-2-4-15(26)5-3-14)32-23(33-22)30-17-8-6-16(29)7-9-17/h2-5,10-13,16-17H,6-9,29H2,1H3,(H2,30,31,32,33,34)
InChIKeyFBQPGSDQTOTMRJ-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.80
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine

2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 87070990) has the molecular formula C25H25F3N6OS and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID87070990
Molecular FormulaC25H25F3N6OS
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(N)CC4)n3)sc2c1
InChIInChI=1S/C25H25F3N6OS/c1-35-18-10-11-19-20(12-18)36-24(31-19)34-22-13-21(25(27,28)14-2-4-15(26)5-3-14)32-23(33-22)30-17-8-6-16(29)7-9-17/h2-5,10-13,16-17H,6-9,29H2,1H3,(H2,30,31,32,33,34)
InChIKeyFBQPGSDQTOTMRJ-UHFFFAOYSA-N
XLogP5.80
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine 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

Trans-4-({4-[difluoro(4-Fluorophenyl)methyl]-6-[(5-Methoxy[1,3]thiazolo[5,4-B]pyridin-2-Yl)amino]pyrimidin-2-Yl}amino)cyclohexanol
CID 72706106
4-[[4-Benzyl-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913757
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
N-(4-(2-(1,2,3,6-tetrahydropyridin-4-yl)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)benzo[d]thiazol-2-yl)acetamide
CID 11598707
N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 11670084
N-(6-(2-(3-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182868
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 59499324
trans-4-{[4-{[6-(Methyloxy)-1,3-benzothiazol-2-yl]amino}-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73352600
4-[[4-[Difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73355623
6-[(2-amino-4-pyridinyl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135157043
1-(4-Methoxyphenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]urea
CID 137633471
1-(4-Methoxyphenyl)-3-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]thiourea
CID 137643853

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine (CID 87070990) is 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine is COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(NC4CCC(N)CC4)n3)sc2c1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is FBQPGSDQTOTMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-35-18-10-11-19-20(12-18)36-24(31-19)34-22-13-21(25(27,28)14-2-4-15(26)5-3-14)32-23(33-22)30-17-8-6-16(29)7-9-17/h2-5,10-13,16-17H,6-9,29H2,1H3,(H2,30,31,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 514.58 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-[difluoro-(4-fluorophenyl)methyl]-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87070990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).