(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone

C31H27FN6O3 — CID 117910946

IUPAC[4-[(5S)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)([C@H]1C2=C(C(=CC=C2)F)OC3=C1C=CC(=N3)C4=CC=C(C=C4)C(=O)N5CCOCC5)C6=NC7=NC=CN=C7N6
InChIInChI=1S/C31H27FN6O3/c1-31(2,30-36-26-27(37-30)34-13-12-33-26)24-20-4-3-5-22(32)25(20)41-28-21(24)10-11-23(35-28)18-6-8-19(9-7-18)29(39)38-14-16-40-17-15-38/h3-13,24H,14-17H2,1-2H3,(H,33,34,36,37)/t24-/m0/s1
InChIKeyUWXBFJUDXNZZCY-DEOSSOPVSA-N
MW550.60 g/mol
LogP4.30
Rot. Bonds4

About (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone

(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone (PubChem CID 117910946) has the molecular formula C31H27FN6O3 and a molecular weight of 550.60 g/mol. Its IUPAC name is [4-[(5S)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
PubChem CID117910946
Molecular FormulaC31H27FN6O3
Molecular Weight550.60 g/mol
Exact Mass550.21
IUPAC Name[4-[(5S)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(C)([C@H]1C2=C(C(=CC=C2)F)OC3=C1C=CC(=N3)C4=CC=C(C=C4)C(=O)N5CCOCC5)C6=NC7=NC=CN=C7N6
InChIInChI=1S/C31H27FN6O3/c1-31(2,30-36-26-27(37-30)34-13-12-33-26)24-20-4-3-5-22(32)25(20)41-28-21(24)10-11-23(35-28)18-6-8-19(9-7-18)29(39)38-14-16-40-17-15-38/h3-13,24H,14-17H2,1-2H3,(H,33,34,36,37)/t24-/m0/s1
InChIKeyUWXBFJUDXNZZCY-DEOSSOPVSA-N
XLogP4.30
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity928

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone?
The IUPAC name of (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone (CID 117910946) is [4-[(5S)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone?
The canonical SMILES for (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone is CC(C)([C@H]1C2=C(C(=CC=C2)F)OC3=C1C=CC(=N3)C4=CC=C(C=C4)C(=O)N5CCOCC5)C6=NC7=NC=CN=C7N6.
What is the InChIKey of (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone?
The InChIKey is UWXBFJUDXNZZCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-31(2,30-36-26-27(37-30)34-13-12-33-26)24-20-4-3-5-22(32)25(20)41-28-21(24)10-11-23(35-28)18-6-8-19(9-7-18)29(39)38-14-16-40-17-15-38/h3-13,24H,14-17H2,1-2H3,(H,33,34,36,37)/t24-/m0/s1.
What are the key properties of (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone?
(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone has a molecular weight of 550.60 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone is sourced from PubChem (CID 117910946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).