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

C26H28N10O3 — CID 139269457

IUPAC(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide
SMILESCC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H28N10O3/c1-4-5-8-35-24(38)20-22(33(3)26(35)39)30-14-36(20)15(2)23(37)32-19-6-7-27-21(31-19)18-10-28-25(29-11-18)34-12-16-9-17(16)13-34/h6-7,10-11,14-17,20,22H,8-9,12-13H2,1-3H3,(H,27,31,32,37)/t15-,16?,17?,20?,22?/m0/s1
InChIKeyLBHFQXANXNOWGX-ICKABUBQSA-N
MW528.58 g/mol
LogP0.67
Rot. Bonds6

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

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide (PubChem CID 139269457) has the molecular formula C26H28N10O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide
PubChem CID139269457
Molecular FormulaC26H28N10O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide
SMILESCC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H28N10O3/c1-4-5-8-35-24(38)20-22(33(3)26(35)39)30-14-36(20)15(2)23(37)32-19-6-7-27-21(31-19)18-10-28-25(29-11-18)34-12-16-9-17(16)13-34/h6-7,10-11,14-17,20,22H,8-9,12-13H2,1-3H3,(H,27,31,32,37)/t15-,16?,17?,20?,22?/m0/s1
InChIKeyLBHFQXANXNOWGX-ICKABUBQSA-N
XLogP0.67
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-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-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?
The IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide (CID 139269457) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-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-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?
The canonical SMILES for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-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)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?
The InChIKey is LBHFQXANXNOWGX-ICKABUBQSA-N. The full InChI is InChI=1S/C26H28N10O3/c1-4-5-8-35-24(38)20-22(33(3)26(35)39)30-14-36(20)15(2)23(37)32-19-6-7-27-21(31-19)18-10-28-25(29-11-18)34-12-16-9-17(16)13-34/h6-7,10-11,14-17,20,22H,8-9,12-13H2,1-3H3,(H,27,31,32,37)/t15-,16?,17?,20?,22?/m0/s1.
What are the key properties of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide?
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-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-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanamide is sourced from PubChem (CID 139269457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).