(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-oxopropyl)purin-7-yl]propanamide

C27H26F2N8O4 — CID 118961252

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-oxopropyl)purin-7-yl]propanamide
SMILESCC(=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/C27H26F2N8O4/c1-14(38)10-36-25(40)22-23(34(3)26(36)41)31-13-37(22)15(2)24(39)33-20-6-4-5-19(32-20)16-7-8-21(30-9-16)35-11-17-18(12-35)27(17,28)29/h4-9,13,15,17-18H,10-12H2,1-3H3,(H,32,33,39)/t15-,17?,18?/m0/s1
InChIKeyVPRQKNRUPOPQIY-ZLPCBKJTSA-N
MW564.55 g/mol
LogP1.84
Rot. Bonds7

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-oxopropyl)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-oxopropyl)purin-7-yl]propanamide (PubChem CID 118961252) has the molecular formula C27H26F2N8O4 and a molecular weight of 564.55 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-oxopropyl)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-oxopropyl)purin-7-yl]propanamide
PubChem CID118961252
Molecular FormulaC27H26F2N8O4
Molecular Weight564.55 g/mol
Exact Mass564.20
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-oxopropyl)purin-7-yl]propanamide
SMILESCC(=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/C27H26F2N8O4/c1-14(38)10-36-25(40)22-23(34(3)26(36)41)31-13-37(22)15(2)24(39)33-20-6-4-5-19(32-20)16-7-8-21(30-9-16)35-11-17-18(12-35)27(17,28)29/h4-9,13,15,17-18H,10-12H2,1-3H3,(H,32,33,39)/t15-,17?,18?/m0/s1
InChIKeyVPRQKNRUPOPQIY-ZLPCBKJTSA-N
XLogP1.84
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 51.84
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-oxopropyl)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-oxopropyl)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-oxopropyl)purin-7-yl]propanamide (CID 118961252) 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-oxopropyl)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-oxopropyl)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-oxopropyl)purin-7-yl]propanamide is CC(=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-oxopropyl)purin-7-yl]propanamide?
The InChIKey is VPRQKNRUPOPQIY-ZLPCBKJTSA-N. The full InChI is InChI=1S/C27H26F2N8O4/c1-14(38)10-36-25(40)22-23(34(3)26(36)41)31-13-37(22)15(2)24(39)33-20-6-4-5-19(32-20)16-7-8-21(30-9-16)35-11-17-18(12-35)27(17,28)29/h4-9,13,15,17-18H,10-12H2,1-3H3,(H,32,33,39)/t15-,17?,18?/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-oxopropyl)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-oxopropyl)purin-7-yl]propanamide has a molecular weight of 564.55 g/mol, XLogP of 1.84, 7 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-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).