(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C26H28F2N8O — CID 166634271

IUPAC(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIInChI=1S/C26H28F2N8O/c1-4-34-7-9-35(10-8-34)25(37)17-5-6-22(29-12-17)32-26-31-14-21(28)23(33-26)20-15-36(16(2)3)24-19(20)11-18(27)13-30-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,29,31,32,33)
InChIKeyNOJFQFRTLNURFX-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.27
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166634271) has the molecular formula C26H28F2N8O and a molecular weight of 506.56 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166634271
Molecular FormulaC26H28F2N8O
Molecular Weight506.56 g/mol
Exact Mass506.24
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIInChI=1S/C26H28F2N8O/c1-4-34-7-9-35(10-8-34)25(37)17-5-6-22(29-12-17)32-26-31-14-21(28)23(33-26)20-15-36(16(2)3)24-19(20)11-18(27)13-30-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,29,31,32,33)
InChIKeyNOJFQFRTLNURFX-UHFFFAOYSA-N
XLogP4.27
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166634271) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is NOJFQFRTLNURFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-4-34-7-9-35(10-8-34)25(37)17-5-6-22(29-12-17)32-26-31-14-21(28)23(33-26)20-15-36(16(2)3)24-19(20)11-18(27)13-30-24/h5-6,11-16H,4,7-10H2,1-3H3,(H,29,31,32,33).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 506.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166634271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).