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

C26H29FN8O — CID 166626093

IUPAC(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H29FN8O/c1-4-33-10-12-34(13-11-33)25(36)18-7-8-22(29-14-18)31-26-30-15-21(27)23(32-26)20-16-35(17(2)3)24-19(20)6-5-9-28-24/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,30,31,32)
InChIKeyUUNRKBQEUSFVRI-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.13
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166626093) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166626093
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C26H29FN8O/c1-4-33-10-12-34(13-11-33)25(36)18-7-8-22(29-14-18)31-26-30-15-21(27)23(32-26)20-16-35(17(2)3)24-19(20)6-5-9-28-24/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,30,31,32)
InChIKeyUUNRKBQEUSFVRI-UHFFFAOYSA-N
XLogP4.13
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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-(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-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166626093) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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-(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-(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)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is UUNRKBQEUSFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-4-33-10-12-34(13-11-33)25(36)18-7-8-22(29-14-18)31-26-30-15-21(27)23(32-26)20-16-35(17(2)3)24-19(20)6-5-9-28-24/h5-9,14-17H,4,10-13H2,1-3H3,(H,29,30,31,32).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(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-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 488.57 g/mol, XLogP of 4.13, 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-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166626093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).