(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone

C25H27FN8O — CID 166628367

IUPAC(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(CC)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C25H27FN8O/c1-3-32-10-12-34(13-11-32)24(35)17-7-8-21(28-14-17)30-25-29-15-20(26)22(31-25)19-16-33(4-2)23-18(19)6-5-9-27-23/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,28,29,30,31)
InChIKeyKZLAQACITMZMTD-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.57
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone

(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 166628367) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID166628367
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(CC)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C25H27FN8O/c1-3-32-10-12-34(13-11-32)24(35)17-7-8-21(28-14-17)30-25-29-15-20(26)22(31-25)19-16-33(4-2)23-18(19)6-5-9-27-23/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,28,29,30,31)
InChIKeyKZLAQACITMZMTD-UHFFFAOYSA-N
XLogP3.57
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 166628367) is (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(CC)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is KZLAQACITMZMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-3-32-10-12-34(13-11-32)24(35)17-7-8-21(28-14-17)30-25-29-15-20(26)22(31-25)19-16-33(4-2)23-18(19)6-5-9-27-23/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,28,29,30,31).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?
(4-ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 474.54 g/mol, XLogP of 3.57, 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-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 166628367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).