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

C22H21ClF3N7O — CID 164616459

IUPAC1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C22H21ClF3N7O/c1-14(34)32-7-9-33(10-8-32)17-5-6-19(27-12-17)30-21-28-13-18(23)20(31-21)29-16-4-2-3-15(11-16)22(24,25)26/h2-6,11-13H,7-10H2,1H3,(H2,27,28,29,30,31)
InChIKeyYLTAJZAGZXAKKF-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.70
Rot. Bonds5

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

1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 164616459) has the molecular formula C22H21ClF3N7O and a molecular weight of 491.91 g/mol. Its IUPAC name is 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID164616459
Molecular FormulaC22H21ClF3N7O
Molecular Weight491.91 g/mol
Exact Mass491.14
IUPAC Name1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C22H21ClF3N7O/c1-14(34)32-7-9-33(10-8-32)17-5-6-19(27-12-17)30-21-28-13-18(23)20(31-21)29-16-4-2-3-15(11-16)22(24,25)26/h2-6,11-13H,7-10H2,1H3,(H2,27,28,29,30,31)
InChIKeyYLTAJZAGZXAKKF-UHFFFAOYSA-N
XLogP4.70
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.70
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]ethanone?
The IUPAC name of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 164616459) is 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=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]ethanone?
The InChIKey is YLTAJZAGZXAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O/c1-14(34)32-7-9-33(10-8-32)17-5-6-19(27-12-17)30-21-28-13-18(23)20(31-21)29-16-4-2-3-15(11-16)22(24,25)26/h2-6,11-13H,7-10H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 491.91 g/mol, XLogP of 4.70, 5 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]ethanone is sourced from PubChem (CID 164616459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).