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

C27H31FN8O — CID 166626245

IUPAC[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C27H31FN8O/c1-4-18(3)36-17-21(20-7-6-10-29-25(20)36)24-22(28)16-31-27(33-24)32-23-9-8-19(15-30-23)26(37)35-13-11-34(5-2)12-14-35/h6-10,15-18H,4-5,11-14H2,1-3H3,(H,30,31,32,33)
InChIKeyUDBGEYDMPMCZES-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.52
Rot. Bonds7

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

[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 166626245) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID166626245
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C27H31FN8O/c1-4-18(3)36-17-21(20-7-6-10-29-25(20)36)24-22(28)16-31-27(33-24)32-23-9-8-19(15-30-23)26(37)35-13-11-34(5-2)12-14-35/h6-10,15-18H,4-5,11-14H2,1-3H3,(H,30,31,32,33)
InChIKeyUDBGEYDMPMCZES-UHFFFAOYSA-N
XLogP4.52
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 166626245) is [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is UDBGEYDMPMCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-4-18(3)36-17-21(20-7-6-10-29-25(20)36)24-22(28)16-31-27(33-24)32-23-9-8-19(15-30-23)26(37)35-13-11-34(5-2)12-14-35/h6-10,15-18H,4-5,11-14H2,1-3H3,(H,30,31,32,33).
What are the key properties of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 502.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 166626245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).