N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide

C27H34N10O3 — CID 169306527

About N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide (PubChem CID 169306527) has the molecular formula C27H34N10O3 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide
• PubChem CID: 169306527
• Molecular Formula: C27H34N10O3
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N(C)C[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)[C@@]34NC(N)=N[C@@H]24)nn1
• InChI: InChI=1S/C27H34N10O3/c1-14-10-11-18(35-34-14)24(40)36(2)12-19-21-27(33-25(28)32-21)22(38)20(13-37(27)26(29)31-19)30-23(39)17-9-5-7-15-6-3-4-8-16(15)17/h5,7,9-11,19-22,38H,3-4,6,8,12-13H2,1-2H3,(H2,29,31)(H,30,39)(H3,28,32,33)/t19-,20?,21-,22+,27-/m0/s1
• InChIKey: IQJSCCHBLFCKFI-ADHLPCSWSA-N
• XLogP: -1.11
• TPSA: 187.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide?

The IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide (CID 169306527) is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide is Cc1ccc(C(=O)N(C)C[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)[C@@]34NC(N)=N[C@@H]24)nn1.

What is the InChIKey of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide?

The InChIKey is IQJSCCHBLFCKFI-ADHLPCSWSA-N. The full InChI is InChI=1S/C27H34N10O3/c1-14-10-11-18(35-34-14)24(40)36(2)12-19-21-27(33-25(28)32-21)22(38)20(13-37(27)26(29)31-19)30-23(39)17-9-5-7-15-6-3-4-8-16(15)17/h5,7,9-11,19-22,38H,3-4,6,8,12-13H2,1-2H3,(H2,29,31)(H,30,39)(H3,28,32,33)/t19-,20?,21-,22+,27-/m0/s1.

What are the key properties of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide?

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide has a molecular weight of 546.64 g/mol, XLogP of -1.11, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]-N,6-dimethylpyridazine-3-carboxamide is sourced from PubChem (CID 169306527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).