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

C27H28FN9O4 — CID 130464554

IUPAC(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O
InChIInChI=1S/C27H28FN9O4/c1-14(38)10-36-25(40)22-23(34(4)26(36)41)31-13-37(22)15(2)24(39)33-20-7-5-6-18(32-20)19-8-30-21(9-29-19)35-11-16-17(12-35)27(16,3)28/h5-9,13,15-17H,10-12H2,1-4H3,(H,32,33,39)/t15-,16?,17?,27?/m0/s1
InChIKeyRWDXOYCTBDGNNW-YKKILEQGSA-N
MW561.58 g/mol
LogP1.33
Rot. Bonds7

About (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 130464554) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 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]-2-pyridinyl]-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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
PubChem CID130464554
Molecular FormulaC27H28FN9O4
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O
InChIInChI=1S/C27H28FN9O4/c1-14(38)10-36-25(40)22-23(34(4)26(36)41)31-13-37(22)15(2)24(39)33-20-7-5-6-18(32-20)19-8-30-21(9-29-19)35-11-16-17(12-35)27(16,3)28/h5-9,13,15-17H,10-12H2,1-4H3,(H,32,33,39)/t15-,16?,17?,27?/m0/s1
InChIKeyRWDXOYCTBDGNNW-YKKILEQGSA-N
XLogP1.33
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-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]-2-pyridinyl]-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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 130464554) is (2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-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]-2-pyridinyl]-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]-2-pyridinyl]-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)Nc2cccc(-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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The InChIKey is RWDXOYCTBDGNNW-YKKILEQGSA-N. The full InChI is InChI=1S/C27H28FN9O4/c1-14(38)10-36-25(40)22-23(34(4)26(36)41)31-13-37(22)15(2)24(39)33-20-7-5-6-18(32-20)19-8-30-21(9-29-19)35-11-16-17(12-35)27(16,3)28/h5-9,13,15-17H,10-12H2,1-4H3,(H,32,33,39)/t15-,16?,17?,27?/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]-2-pyridinyl]-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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 561.58 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 130464554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).