N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide

C20H25F2N7O2 — CID 166855409

IUPACN-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
SMILESC[C@]1(O)C(NC(=O)c2cccc3c2CC(F)(F)CC3)CN2C(N)=NCC3N=C(N)NC321
InChIInChI=1S/C20H25F2N7O2/c1-18(31)14(9-29-17(24)25-8-13-20(18,29)28-16(23)27-13)26-15(30)11-4-2-3-10-5-6-19(21,22)7-12(10)11/h2-4,13-14,31H,5-9H2,1H3,(H2,24,25)(H,26,30)(H3,23,27,28)/t13?,14?,18-,20?/m0/s1
InChIKeyFKOIAOUSJIWZKA-JZTRIWFXSA-N
MW433.46 g/mol
LogP-0.71
Rot. Bonds2

About N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide

N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide (PubChem CID 166855409) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
PubChem CID166855409
Molecular FormulaC20H25F2N7O2
Molecular Weight433.46 g/mol
Exact Mass433.20
IUPAC NameN-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
SMILESC[C@]1(O)C(NC(=O)c2cccc3c2CC(F)(F)CC3)CN2C(N)=NCC3N=C(N)NC321
InChIInChI=1S/C20H25F2N7O2/c1-18(31)14(9-29-17(24)25-8-13-20(18,29)28-16(23)27-13)26-15(30)11-4-2-3-10-5-6-19(21,22)7-12(10)11/h2-4,13-14,31H,5-9H2,1H3,(H2,24,25)(H,26,30)(H3,23,27,28)/t13?,14?,18-,20?/m0/s1
InChIKeyFKOIAOUSJIWZKA-JZTRIWFXSA-N
XLogP-0.71
TPSA141.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide with MolForge

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Related Compounds

N-[(4S,10R,10aS)-2,6-diamino-4-(aminomethyl)-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
CID 166933886
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 153469652
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
3,5-ditert-butyl-N-[(9S)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]benzamide
CID 166717460
(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide
CID 166855396
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 167547487
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 159176851
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130343783
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide
CID 164845834
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845896

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide?
The IUPAC name of N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide (CID 166855409) is N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide.
What is the SMILES notation for N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide?
The canonical SMILES for N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide is C[C@]1(O)C(NC(=O)c2cccc3c2CC(F)(F)CC3)CN2C(N)=NCC3N=C(N)NC321.
What is the InChIKey of N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide?
The InChIKey is FKOIAOUSJIWZKA-JZTRIWFXSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-18(31)14(9-29-17(24)25-8-13-20(18,29)28-16(23)27-13)26-15(30)11-4-2-3-10-5-6-19(21,22)7-12(10)11/h2-4,13-14,31H,5-9H2,1H3,(H2,24,25)(H,26,30)(H3,23,27,28)/t13?,14?,18-,20?/m0/s1.
What are the key properties of N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide?
N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide has a molecular weight of 433.46 g/mol, XLogP of -0.71, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10S)-2,6-diamino-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide is sourced from PubChem (CID 166855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).