(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

C28H28F2N8O4 — CID 118961486

IUPAC(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-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(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C28H28F2N8O4/c1-4-17(39)11-37-26(41)23-24(35(3)27(37)42)32-14-38(23)15(2)25(40)34-21-7-5-6-20(33-21)16-8-9-22(31-10-16)36-12-18-19(13-36)28(18,29)30/h5-10,14-15,18-19H,4,11-13H2,1-3H3,(H,33,34,40)/t15-,18?,19?/m0/s1
InChIKeyKIBRIXFLSAEWRD-MNNVXMFVSA-N
MW578.58 g/mol
LogP2.23
Rot. Bonds8

About (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (PubChem CID 118961486) has the molecular formula C28H28F2N8O4 and a molecular weight of 578.58 g/mol. Its IUPAC name is (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
PubChem CID118961486
Molecular FormulaC28H28F2N8O4
Molecular Weight578.58 g/mol
Exact Mass578.22
IUPAC Name(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-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(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C28H28F2N8O4/c1-4-17(39)11-37-26(41)23-24(35(3)27(37)42)32-14-38(23)15(2)25(40)34-21-7-5-6-20(33-21)16-8-9-22(31-10-16)36-12-18-19(13-36)28(18,29)30/h5-10,14-15,18-19H,4,11-13H2,1-3H3,(H,33,34,40)/t15-,18?,19?/m0/s1
InChIKeyKIBRIXFLSAEWRD-MNNVXMFVSA-N
XLogP2.23
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (CID 118961486) is (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-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(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The InChIKey is KIBRIXFLSAEWRD-MNNVXMFVSA-N. The full InChI is InChI=1S/C28H28F2N8O4/c1-4-17(39)11-37-26(41)23-24(35(3)27(37)42)32-14-38(23)15(2)25(40)34-21-7-5-6-20(33-21)16-8-9-22(31-10-16)36-12-18-19(13-36)28(18,29)30/h5-10,14-15,18-19H,4,11-13H2,1-3H3,(H,33,34,40)/t15-,18?,19?/m0/s1.
What are the key properties of (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide has a molecular weight of 578.58 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).