N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H32F3N9O5 — CID 166934204

About N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166934204) has the molecular formula C28H32F3N9O5 and a molecular weight of 631.62 g/mol. Its IUPAC name is N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 166934204
• Molecular Formula: C28H32F3N9O5
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.25
• IUPAC Name: N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)c5cc(C(F)(F)F)ccn5)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C28H32F3N9O5/c1-25(2)7-9-45-19-14(4-3-5-15(19)25)21(41)37-18-12-40-24(33)36-17(20-26(40,27(18,43)44)39-23(32)38-20)11-35-22(42)16-10-13(6-8-34-16)28(29,30)31/h3-6,8,10,17-18,20,43-44H,7,9,11-12H2,1-2H3,(H2,33,36)(H,35,42)(H,37,41)(H3,32,38,39)/t17-,18-,20-,26-/m0/s1
• InChIKey: UGKHWPYPACRSRI-HJXOOYGYSA-N
• XLogP: -0.63
• TPSA: 212.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 166934204) is N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CNC(=O)c5cc(C(F)(F)F)ccn5)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is UGKHWPYPACRSRI-HJXOOYGYSA-N. The full InChI is InChI=1S/C28H32F3N9O5/c1-25(2)7-9-45-19-14(4-3-5-15(19)25)21(41)37-18-12-40-24(33)36-17(20-26(40,27(18,43)44)39-23(32)38-20)11-35-22(42)16-10-13(6-8-34-16)28(29,30)31/h3-6,8,10,17-18,20,43-44H,7,9,11-12H2,1-2H3,(H2,33,36)(H,35,42)(H,37,41)(H3,32,38,39)/t17-,18-,20-,26-/m0/s1.

What are the key properties of N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 631.62 g/mol, XLogP of -0.63, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,9S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166934204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).