1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C21H18F3N5O2 — CID 89432436

IUPAC1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESCOC1=NC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)CC(=O)C=C)C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29)
InChIKeyYECWUMYCXJVIBR-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.30
Rot. Bonds8

About 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 89432436) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID89432436
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESCOC1=NC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)CC(=O)C=C)C(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29)
InChIKeyYECWUMYCXJVIBR-UHFFFAOYSA-N
XLogP4.30
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity606

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 89432436) is 1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is COC1=NC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)CC(=O)C=C)C(F)(F)F.
What is the InChIKey of 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is YECWUMYCXJVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-3-16(30)10-13-5-4-6-14(9-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-7-8-18(31-2)25-11-15/h3-9,11-12H,1,10H2,2H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 429.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(6-Methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 89432436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).