1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one

C23H23ClF3N7O — CID 164621483

IUPAC1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C23H23ClF3N7O/c1-2-20(35)34-10-8-33(9-11-34)17-6-7-19(28-13-17)31-22-29-14-18(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14H,2,8-11H2,1H3,(H2,28,29,30,31,32)
InChIKeyYFAQNAYNPSNHOI-UHFFFAOYSA-N
MW505.93 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one

1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 164621483) has the molecular formula C23H23ClF3N7O and a molecular weight of 505.93 g/mol. Its IUPAC name is 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID164621483
Molecular FormulaC23H23ClF3N7O
Molecular Weight505.93 g/mol
Exact Mass505.16
IUPAC Name1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C23H23ClF3N7O/c1-2-20(35)34-10-8-33(9-11-34)17-6-7-19(28-13-17)31-22-29-14-18(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14H,2,8-11H2,1H3,(H2,28,29,30,31,32)
InChIKeyYFAQNAYNPSNHOI-UHFFFAOYSA-N
XLogP5.09
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one (CID 164621483) is 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is YFAQNAYNPSNHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O/c1-2-20(35)34-10-8-33(9-11-34)17-6-7-19(28-13-17)31-22-29-14-18(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14H,2,8-11H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one?
1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 505.93 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 164621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).