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

C23H23FN8O — CID 166630036

IUPAC(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C23H23FN8O/c1-2-31-8-10-32(11-9-31)22(33)15-5-6-19(26-12-15)29-23-28-14-18(24)20(30-23)17-13-27-21-16(17)4-3-7-25-21/h3-7,12-14H,2,8-11H2,1H3,(H,25,27)(H,26,28,29,30)
InChIKeyKRRAKMWTYZXXLV-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.08
Rot. Bonds5

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

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166630036) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166630036
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C23H23FN8O/c1-2-31-8-10-32(11-9-31)22(33)15-5-6-19(26-12-15)29-23-28-14-18(24)20(30-23)17-13-27-21-16(17)4-3-7-25-21/h3-7,12-14H,2,8-11H2,1H3,(H,25,27)(H,26,28,29,30)
InChIKeyKRRAKMWTYZXXLV-UHFFFAOYSA-N
XLogP3.08
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166630036) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is KRRAKMWTYZXXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-2-31-8-10-32(11-9-31)22(33)15-5-6-19(26-12-15)29-23-28-14-18(24)20(30-23)17-13-27-21-16(17)4-3-7-25-21/h3-7,12-14H,2,8-11H2,1H3,(H,25,27)(H,26,28,29,30).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 446.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166630036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).