(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-oxobutyl)purin-7-yl]propanamide

C28H30FN9O4 — CID 130464549

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-oxobutyl)purin-7-yl]propanamide
SMILESCCC(=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/C28H30FN9O4/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40)/t15-,17?,18?,28?/m0/s1
InChIKeyUYLLEYDXVLAKKN-LKFWGUEESA-N
MW575.61 g/mol
LogP1.72
Rot. Bonds8

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-oxobutyl)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-oxobutyl)purin-7-yl]propanamide (PubChem CID 130464549) has the molecular formula C28H30FN9O4 and a molecular weight of 575.61 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-oxobutyl)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-oxobutyl)purin-7-yl]propanamide
PubChem CID130464549
Molecular FormulaC28H30FN9O4
Molecular Weight575.61 g/mol
Exact Mass575.24
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-oxobutyl)purin-7-yl]propanamide
SMILESCCC(=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/C28H30FN9O4/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40)/t15-,17?,18?,28?/m0/s1
InChIKeyUYLLEYDXVLAKKN-LKFWGUEESA-N
XLogP1.72
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 51.72
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-oxobutyl)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-oxobutyl)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-oxobutyl)purin-7-yl]propanamide (CID 130464549) 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-oxobutyl)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-oxobutyl)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-oxobutyl)purin-7-yl]propanamide is CCC(=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-oxobutyl)purin-7-yl]propanamide?
The InChIKey is UYLLEYDXVLAKKN-LKFWGUEESA-N. The full InChI is InChI=1S/C28H30FN9O4/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40)/t15-,17?,18?,28?/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-oxobutyl)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-oxobutyl)purin-7-yl]propanamide has a molecular weight of 575.61 g/mol, XLogP of 1.72, 8 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-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 130464549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).