N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide

C27H34N10O3 — CID 169306378

About N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide

N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide (PubChem CID 169306378) has the molecular formula C27H34N10O3 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide
• PubChem CID: 169306378
• Molecular Formula: C27H34N10O3
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide
• SMILES: CCc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)C34NC(N)=NC24)nn1
• InChI: InChI=1S/C27H34N10O3/c1-2-15-10-11-18(36-35-15)24(40)30-12-19-21-27(34-25(28)33-21)22(38)20(13-37(27)26(29)32-19)31-23(39)17-9-5-7-14-6-3-4-8-16(14)17/h5,7,9-11,19-22,38H,2-4,6,8,12-13H2,1H3,(H2,29,32)(H,30,40)(H,31,39)(H3,28,33,34)/t19-,20?,21?,22+,27?/m0/s1
• InChIKey: QRTJQJWIEBNBQS-HDQBCJIUSA-N
• XLogP: -1.20
• TPSA: 196.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide?

The IUPAC name of N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide (CID 169306378) is N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide.

What is the SMILES notation for N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide?

The canonical SMILES for N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide is CCc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)C34NC(N)=NC24)nn1.

What is the InChIKey of N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide?

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

What are the key properties of N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide?

N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide has a molecular weight of 546.64 g/mol, XLogP of -1.20, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,10R)-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]-6-ethylpyridazine-3-carboxamide is sourced from PubChem (CID 169306378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).