N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C25H26F6N6O4 — CID 18545619

IUPACN-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6.2C2HF3O2/c1-15-11-16(2)13-18(12-15)25-21-23-6-5-19(26-21)17-3-4-20(24-14-17)27-9-7-22-8-10-27;2*3-2(4,5)1(6)7/h3-6,11-14,22H,7-10H2,1-2H3,(H,23,25,26);2*(H,6,7)
InChIKeyJAUCJJPOIDINMF-UHFFFAOYSA-N
MW588.51 g/mol
LogP4.58
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18545619) has the molecular formula C25H26F6N6O4 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID18545619
Molecular FormulaC25H26F6N6O4
Molecular Weight588.51 g/mol
Exact Mass588.19
IUPAC NameN-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6.2C2HF3O2/c1-15-11-16(2)13-18(12-15)25-21-23-6-5-19(26-21)17-3-4-20(24-14-17)27-9-7-22-8-10-27;2*3-2(4,5)1(6)7/h3-6,11-14,22H,7-10H2,1-2H3,(H,23,25,26);2*(H,6,7)
InChIKeyJAUCJJPOIDINMF-UHFFFAOYSA-N
XLogP4.58
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.51
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 18545619) is N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JAUCJJPOIDINMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6.2C2HF3O2/c1-15-11-16(2)13-18(12-15)25-21-23-6-5-19(26-21)17-3-4-20(24-14-17)27-9-7-22-8-10-27;2*3-2(4,5)1(6)7/h3-6,11-14,22H,7-10H2,1-2H3,(H,23,25,26);2*(H,6,7).
What are the key properties of N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18545619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).