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

C26H27N9O3 — CID 139269327

IUPAC(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C26H27N9O3/c1-15(35-14-29-23-22(35)25(37)34(9-8-27)26(38)32(23)2)24(36)31-20-5-3-4-19(30-20)16-6-7-21(28-11-16)33-12-17-10-18(17)13-33/h3-7,11,14-15,17-18,22-23H,9-10,12-13H2,1-2H3,(H,30,31,36)/t15-,17?,18?,22?,23?/m0/s1
InChIKeyPEPSQNSDRUMEGK-BNQHBUSNSA-N
MW513.56 g/mol
LogP1.38
Rot. Bonds6

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

(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269327) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269327
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C26H27N9O3/c1-15(35-14-29-23-22(35)25(37)34(9-8-27)26(38)32(23)2)24(36)31-20-5-3-4-19(30-20)16-6-7-21(28-11-16)33-12-17-10-18(17)13-33/h3-7,11,14-15,17-18,22-23H,9-10,12-13H2,1-2H3,(H,30,31,36)/t15-,17?,18?,22?,23?/m0/s1
InChIKeyPEPSQNSDRUMEGK-BNQHBUSNSA-N
XLogP1.38
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269327) is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2ccc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.
What is the InChIKey of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is PEPSQNSDRUMEGK-BNQHBUSNSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-15(35-14-29-23-22(35)25(37)34(9-8-27)26(38)32(23)2)24(36)31-20-5-3-4-19(30-20)16-6-7-21(28-11-16)33-12-17-10-18(17)13-33/h3-7,11,14-15,17-18,22-23H,9-10,12-13H2,1-2H3,(H,30,31,36)/t15-,17?,18?,22?,23?/m0/s1.
What are the key properties of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 513.56 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-pyridinyl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).