(2S)-N-[6-[5-(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

C27H29N9O4 — CID 118961351

IUPAC(2S)-N-[6-[5-(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(N4CC5CC5C4)cn3)n2)n(C)c1=O
InChIInChI=1S/C27H29N9O4/c1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34/h5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38)/t15-,16?,17?/m0/s1
InChIKeyHRPNHQBVYVNOBG-GTPINHCMSA-N
MW543.59 g/mol
LogP1.38
Rot. Bonds8

About (2S)-N-[6-[5-(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-(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 118961351) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is (2S)-N-[6-[5-(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-(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 CID118961351
Molecular FormulaC27H29N9O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name(2S)-N-[6-[5-(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(N4CC5CC5C4)cn3)n2)n(C)c1=O
InChIInChI=1S/C27H29N9O4/c1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34/h5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38)/t15-,16?,17?/m0/s1
InChIKeyHRPNHQBVYVNOBG-GTPINHCMSA-N
XLogP1.38
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[5-(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-(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-(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 118961351) is (2S)-N-[6-[5-(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-(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-(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(N4CC5CC5C4)cn3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[5-(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 HRPNHQBVYVNOBG-GTPINHCMSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-4-18(37)13-35-26(39)23-24(33(3)27(35)40)30-14-36(23)15(2)25(38)32-21-7-5-6-19(31-21)20-9-29-22(10-28-20)34-11-16-8-17(16)12-34/h5-7,9-10,14-17H,4,8,11-13H2,1-3H3,(H,31,32,38)/t15-,16?,17?/m0/s1.
What are the key properties of (2S)-N-[6-[5-(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-(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 543.59 g/mol, XLogP of 1.38, 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-(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 118961351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).