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

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

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide (PubChem CID 139269527) has the molecular formula C26H28N10O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide.

Molecular Properties

Compound Name	(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide
PubChem CID	139269527
Molecular Formula	C26H28N10O3
Molecular Weight	528.58 g/mol
Exact Mass	528.23
IUPAC Name	(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide
SMILES	CC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChI	InChI=1S/C26H28N10O3/c1-4-5-6-35-24(38)21-22(33(3)26(35)39)30-14-36(21)15(2)23(37)32-20-11-27-10-19(31-20)18-8-28-25(29-9-18)34-12-16-7-17(16)13-34/h8-11,14-17,21-22H,6-7,12-13H2,1-3H3,(H,31,32,37)/t15-,16?,17?,21?,22?/m0/s1
InChIKey	MBBQXCCKLOZVHN-VFSSVENSSA-N
XLogP	0.67
TPSA	140.12 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?

The IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide (CID 139269527) is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide.

What is the SMILES notation for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?

The canonical SMILES for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide is CC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O.

What is the InChIKey of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?

The InChIKey is MBBQXCCKLOZVHN-VFSSVENSSA-N. The full InChI is InChI=1S/C26H28N10O3/c1-4-5-6-35-24(38)21-22(33(3)26(35)39)30-14-36(21)15(2)23(37)32-20-11-27-10-19(31-20)18-8-28-25(29-9-18)34-12-16-7-17(16)13-34/h8-11,14-17,21-22H,6-7,12-13H2,1-3H3,(H,31,32,37)/t15-,16?,17?,21?,22?/m0/s1.

What are the key properties of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide has a molecular weight of 528.58 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide is sourced from PubChem (CID 139269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).