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

C26H25F2N9O3 — CID 139269358

IUPAC(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C26H25F2N9O3/c1-14(37-13-31-22-21(37)24(39)36(9-8-29)25(40)34(22)2)23(38)33-19-5-3-4-18(32-19)15-6-7-20(30-10-15)35-11-16-17(12-35)26(16,27)28/h3-7,10,13-14,16-17,21-22H,9,11-12H2,1-2H3,(H,32,33,38)/t14-,16?,17?,21?,22?/m0/s1
InChIKeyYZJDYJIUISRLJE-STTCYDOASA-N
MW549.54 g/mol
LogP1.63
Rot. Bonds6

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

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 139269358) has the molecular formula C26H25F2N9O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID139269358
Molecular FormulaC26H25F2N9O3
Molecular Weight549.54 g/mol
Exact Mass549.20
IUPAC Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C26H25F2N9O3/c1-14(37-13-31-22-21(37)24(39)36(9-8-29)25(40)34(22)2)23(38)33-19-5-3-4-18(32-19)15-6-7-20(30-10-15)35-11-16-17(12-35)26(16,27)28/h3-7,10,13-14,16-17,21-22H,9,11-12H2,1-2H3,(H,32,33,38)/t14-,16?,17?,21?,22?/m0/s1
InChIKeyYZJDYJIUISRLJE-STTCYDOASA-N
XLogP1.63
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide with MolForge

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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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 139269358) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2ccc(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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is YZJDYJIUISRLJE-STTCYDOASA-N. The full InChI is InChI=1S/C26H25F2N9O3/c1-14(37-13-31-22-21(37)24(39)36(9-8-29)25(40)34(22)2)23(38)33-19-5-3-4-18(32-19)15-6-7-20(30-10-15)35-11-16-17(12-35)26(16,27)28/h3-7,10,13-14,16-17,21-22H,9,11-12H2,1-2H3,(H,32,33,38)/t14-,16?,17?,21?,22?/m0/s1.
What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 549.54 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).