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

C26H25F2N9O4 — CID 118961066

IUPAC(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-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(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H25F2N9O4/c1-13(38)9-36-23(40)20-21(34(3)25(36)41)31-12-37(20)14(2)22(39)33-19-6-4-5-18(32-19)15-7-29-24(30-8-15)35-10-16-17(11-35)26(16,27)28/h4-8,12,14,16-17H,9-11H2,1-3H3,(H,32,33,39)/t14-,16?,17?/m0/s1
InChIKeyWMQGYUJRYHBKTK-OOHWJJMZSA-N
MW565.54 g/mol
LogP1.24
Rot. Bonds7

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

(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 118961066) has the molecular formula C26H25F2N9O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
PubChem CID118961066
Molecular FormulaC26H25F2N9O4
Molecular Weight565.54 g/mol
Exact Mass565.20
IUPAC Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-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(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H25F2N9O4/c1-13(38)9-36-23(40)20-21(34(3)25(36)41)31-12-37(20)14(2)22(39)33-19-6-4-5-18(32-19)15-7-29-24(30-8-15)35-10-16-17(11-35)26(16,27)28/h4-8,12,14,16-17H,9-11H2,1-3H3,(H,32,33,39)/t14-,16?,17?/m0/s1
InChIKeyWMQGYUJRYHBKTK-OOHWJJMZSA-N
XLogP1.24
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-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-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 118961066) is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-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-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-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(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The InChIKey is WMQGYUJRYHBKTK-OOHWJJMZSA-N. The full InChI is InChI=1S/C26H25F2N9O4/c1-13(38)9-36-23(40)20-21(34(3)25(36)41)31-12-37(20)14(2)22(39)33-19-6-4-5-18(32-19)15-7-29-24(30-8-15)35-10-16-17(11-35)26(16,27)28/h4-8,12,14,16-17H,9-11H2,1-3H3,(H,32,33,39)/t14-,16?,17?/m0/s1.
What are the key properties of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 565.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).