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

C27H31F2N9O5 — CID 163867912

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

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 163867912) has the molecular formula C27H31F2N9O5 and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 163867912
• Molecular Formula: C27H31F2N9O5
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC1(C)CC(F)(F)c2cccc(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5ccccn5)[C@@H]5N=C(N)N[C@@]54C3(O)O)c2O1
• InChI: InChI=1S/C27H31F2N9O5/c1-24(2)12-25(28,29)14-7-5-6-13(18(14)43-24)20(39)35-17-11-38-23(31)34-16(10-33-21(40)15-8-3-4-9-32-15)19-26(38,27(17,41)42)37-22(30)36-19/h3-9,16-17,19,41-42H,10-12H2,1-2H3,(H2,31,34)(H,33,40)(H,35,39)(H3,30,36,37)/t16-,17?,19-,26-/m0/s1
• InChIKey: MXSVJWULNBFJDC-JNNUOCETSA-N
• XLogP: -1.06
• TPSA: 212.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	-1.06
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,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide (CID 163867912) is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide is CC1(C)CC(F)(F)c2cccc(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5ccccn5)[C@@H]5N=C(N)N[C@@]54C3(O)O)c2O1.

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

The InChIKey is MXSVJWULNBFJDC-JNNUOCETSA-N. The full InChI is InChI=1S/C27H31F2N9O5/c1-24(2)12-25(28,29)14-7-5-6-13(18(14)43-24)20(39)35-17-11-38-23(31)34-16(10-33-21(40)15-8-3-4-9-32-15)19-26(38,27(17,41)42)37-22(30)36-19/h3-9,16-17,19,41-42H,10-12H2,1-2H3,(H2,31,34)(H,33,40)(H,35,39)(H3,30,36,37)/t16-,17?,19-,26-/m0/s1.

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

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 599.60 g/mol, XLogP of -1.06, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-difluoro-2,2-dimethyl-3H-chromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 163867912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).