3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine

C25H23FN6O — CID 159884814

IUPAC3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccco1
InChIInChI=1S/C25H23FN6O/c1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24/h3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30)/t13-,14?,15?,21+/m0/s1
InChIKeyWBIVPMCLLIVPTH-OGQUMBNCSA-N
MW442.50 g/mol
LogP6.21
Rot. Bonds4

About 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine

3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (PubChem CID 159884814) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
PubChem CID159884814
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccco1
InChIInChI=1S/C25H23FN6O/c1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24/h3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30)/t13-,14?,15?,21+/m0/s1
InChIKeyWBIVPMCLLIVPTH-OGQUMBNCSA-N
XLogP6.21
TPSA83.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-fluorophenyl)ethyl]-6-(furan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 23025783
4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 3
CID 135136904
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 3981341
N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 5164621
N-((S)-1-(4-fluorophenyl)ethyl)-6-(furan-3-yl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)pyrimidin-4-amine
CID 44419556
2-N-(4-aminocyclohexyl)-6-N-[(5-phenylfuran-3-yl)methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
CID 45483708
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine
CID 155552580
6-(furan-2-yl)-2-(2-phenylethyl)-1H-imidazo[4,5-b]pyridine
CID 23025554
4-(dimethylamino)-N-[3-(furan-2-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127045876
ethyl 4-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629995

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?
The IUPAC name of 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (CID 159884814) is 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?
The canonical SMILES for 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is [C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccco1.
What is the InChIKey of 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?
The InChIKey is WBIVPMCLLIVPTH-OGQUMBNCSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24/h3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30)/t13-,14?,15?,21+/m0/s1.
What are the key properties of 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?
3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine has a molecular weight of 442.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is sourced from PubChem (CID 159884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).