4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H17F3N6S — CID 175858793

IUPAC4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H17F3N6S/c18-17(19,20)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)26-16-24-12-5-1-2-6-13(12)27-16/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyTYBZDGYDSFRQAK-JTQLQIEISA-N
MW394.43 g/mol
LogP4.01
Rot. Bonds4

About 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 175858793) has the molecular formula C17H17F3N6S and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID175858793
Molecular FormulaC17H17F3N6S
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H17F3N6S/c18-17(19,20)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)26-16-24-12-5-1-2-6-13(12)27-16/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyTYBZDGYDSFRQAK-JTQLQIEISA-N
XLogP4.01
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
CID 175858862
4-N-naphthalen-2-yl-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858875
4-N-(6-phenyl-2-pyridinyl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858828
2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171102573
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 175858894
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171102683
4-N-(1,3-benzothiazol-2-yl)-6-N-methyl-2-N-pyrrolidin-3-yl-1,3,5-triazine-2,4,6-triamine
CID 90121949
N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168827322
N-[(3S)-piperidin-3-yl]-4-(1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102501
N-piperidin-3-yl-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102453
N-piperidin-3-yl-3-(trifluoromethyl)pyridin-2-amine
CID 63319382
5-fluoro-2-N-phenyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 71014823

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 175858793) is 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is TYBZDGYDSFRQAK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F3N6S/c18-17(19,20)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)26-16-24-12-5-1-2-6-13(12)27-16/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,22,23,24,25,26)/t10-/m0/s1.
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 394.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175858793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).