(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide

C25H26F2N10O4 — CID 139269366

IUPAC(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C25H26F2N10O4/c1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27/h4-7,11,13,15-16,19-20H,8-10H2,1-3H3,(H,32,33,39)/t13-,15?,16?,19?,20?/m0/s1
InChIKeyYIELORVQXUIXNI-AOMTUCERSA-N
MW568.55 g/mol
LogP0.48
Rot. Bonds7

About (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269366) has the molecular formula C25H26F2N10O4 and a molecular weight of 568.55 g/mol. Its IUPAC name is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269366
Molecular FormulaC25H26F2N10O4
Molecular Weight568.55 g/mol
Exact Mass568.21
IUPAC Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C25H26F2N10O4/c1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27/h4-7,11,13,15-16,19-20H,8-10H2,1-3H3,(H,32,33,39)/t13-,15?,16?,19?,20?/m0/s1
InChIKeyYIELORVQXUIXNI-AOMTUCERSA-N
XLogP0.48
TPSA157.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269366) is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is YIELORVQXUIXNI-AOMTUCERSA-N. The full InChI is InChI=1S/C25H26F2N10O4/c1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27/h4-7,11,13,15-16,19-20H,8-10H2,1-3H3,(H,32,33,39)/t13-,15?,16?,19?,20?/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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 568.55 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).