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

C25H24F2N10O3 — CID 139269322

IUPAC(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C25H24F2N10O3/c1-13(37-12-31-20-19(37)22(39)36(7-6-28)24(40)34(20)2)21(38)33-18-5-3-4-17(32-18)14-8-29-23(30-9-14)35-10-15-16(11-35)25(15,26)27/h3-5,8-9,12-13,15-16,19-20H,7,10-11H2,1-2H3,(H,32,33,38)/t13-,15?,16?,19?,20?/m0/s1
InChIKeyPGTRMMGAVTXQMQ-AOMTUCERSA-N
MW550.53 g/mol
LogP1.02
Rot. Bonds6

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

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269322) has the molecular formula C25H24F2N10O3 and a molecular weight of 550.53 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID139269322
Molecular FormulaC25H24F2N10O3
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C25H24F2N10O3/c1-13(37-12-31-20-19(37)22(39)36(7-6-28)24(40)34(20)2)21(38)33-18-5-3-4-17(32-18)14-8-29-23(30-9-14)35-10-15-16(11-35)25(15,26)27/h3-5,8-9,12-13,15-16,19-20H,7,10-11H2,1-2H3,(H,32,33,38)/t13-,15?,16?,19?,20?/m0/s1
InChIKeyPGTRMMGAVTXQMQ-AOMTUCERSA-N
XLogP1.02
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide with MolForge

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Related Compounds

US9433622, Dmx-102
CID 78321928
US9433622, Dmx-17
CID 78323833
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
CID 118875837
1-[4-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 119099014
US10202375, Example 21
CID 121280703
US10399987, Example 5
CID 126537449
4-[4-[6-(5,6-difluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162212
4-[4-[3-[2-(Dimethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 138487951
(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-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269318
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 139269511
(2S)-N-[2-(6-cyano-3-pyridinyl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269322) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.
What is the InChIKey of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is PGTRMMGAVTXQMQ-AOMTUCERSA-N. The full InChI is InChI=1S/C25H24F2N10O3/c1-13(37-12-31-20-19(37)22(39)36(7-6-28)24(40)34(20)2)21(38)33-18-5-3-4-17(32-18)14-8-29-23(30-9-14)35-10-15-16(11-35)25(15,26)27/h3-5,8-9,12-13,15-16,19-20H,7,10-11H2,1-2H3,(H,32,33,38)/t13-,15?,16?,19?,20?/m0/s1.
What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 550.53 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).