(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

C26H27FN10O4 — CID 130464546

IUPAC(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O
InChIInChI=1S/C26H27FN10O4/c1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27/h5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39)/t14-,15?,16?,26?/m0/s1
InChIKeySHHAZKSRXDAKCQ-UDKNFISVSA-N
MW562.57 g/mol
LogP0.73
Rot. Bonds7

About (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 130464546) has the molecular formula C26H27FN10O4 and a molecular weight of 562.57 g/mol. Its IUPAC name is (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
PubChem CID130464546
Molecular FormulaC26H27FN10O4
Molecular Weight562.57 g/mol
Exact Mass562.22
IUPAC Name(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O
InChIInChI=1S/C26H27FN10O4/c1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27/h5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39)/t14-,15?,16?,26?/m0/s1
InChIKeySHHAZKSRXDAKCQ-UDKNFISVSA-N
XLogP0.73
TPSA162.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 130464546) is (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The InChIKey is SHHAZKSRXDAKCQ-UDKNFISVSA-N. The full InChI is InChI=1S/C26H27FN10O4/c1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27/h5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39)/t14-,15?,16?,26?/m0/s1.
What are the key properties of (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 562.57 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 130464546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).