5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine

C16H15BrF3N7S — CID 68899572

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H15BrF3N7S/c1-7(14-23-11(6-28-14)16(18,19)20)22-15-21-5-9(17)13(25-15)24-12-4-10(26-27-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t7-/m0/s1
InChIKeyOVUVHBSTRGTATM-ZETCQYMHSA-N
MW474.31 g/mol
LogP5.23
Rot. Bonds6

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 68899572) has the molecular formula C16H15BrF3N7S and a molecular weight of 474.31 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID68899572
Molecular FormulaC16H15BrF3N7S
Molecular Weight474.31 g/mol
Exact Mass473.02
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H15BrF3N7S/c1-7(14-23-11(6-28-14)16(18,19)20)22-15-21-5-9(17)13(25-15)24-12-4-10(26-27-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t7-/m0/s1
InChIKeyOVUVHBSTRGTATM-ZETCQYMHSA-N
XLogP5.23
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine (CID 68899572) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is OVUVHBSTRGTATM-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H15BrF3N7S/c1-7(14-23-11(6-28-14)16(18,19)20)22-15-21-5-9(17)13(25-15)24-12-4-10(26-27-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t7-/m0/s1.
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 474.31 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68899572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).