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

C27H31FN8O — CID 166631072

IUPAC[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H31FN8O/c1-17(2)34-10-12-35(13-11-34)26(37)19-7-8-23(30-14-19)32-27-31-15-22(28)24(33-27)21-16-36(18(3)4)25-20(21)6-5-9-29-25/h5-9,14-18H,10-13H2,1-4H3,(H,30,31,32,33)
InChIKeyYGFJSPTVMIFQBT-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.52
Rot. Bonds6

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

[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166631072) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166631072
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIInChI=1S/C27H31FN8O/c1-17(2)34-10-12-35(13-11-34)26(37)19-7-8-23(30-14-19)32-27-31-15-22(28)24(33-27)21-16-36(18(3)4)25-20(21)6-5-9-29-25/h5-9,14-18H,10-13H2,1-4H3,(H,30,31,32,33)
InChIKeyYGFJSPTVMIFQBT-UHFFFAOYSA-N
XLogP4.52
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
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-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166631072) is [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1.
What is the InChIKey of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is YGFJSPTVMIFQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O/c1-17(2)34-10-12-35(13-11-34)26(37)19-7-8-23(30-14-19)32-27-31-15-22(28)24(33-27)21-16-36(18(3)4)25-20(21)6-5-9-29-25/h5-9,14-18H,10-13H2,1-4H3,(H,30,31,32,33).
What are the key properties of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 502.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166631072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).