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

C23H22ClFN6O — CID 142374273

IUPAC2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H22ClFN6O/c1-11-12-4-6-13(7-5-12)18(11)29-22-17(25)20(15-3-2-8-32-15)30-21(31-22)14-9-27-23-19(14)26-10-16(24)28-23/h2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31)/t11-,12?,13?,18+/m0/s1
InChIKeySGZLEDUWFXBLIC-BRHYBRFTSA-N
MW452.92 g/mol
LogP5.70
Rot. Bonds4

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

2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (PubChem CID 142374273) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
PubChem CID142374273
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H22ClFN6O/c1-11-12-4-6-13(7-5-12)18(11)29-22-17(25)20(15-3-2-8-32-15)30-21(31-22)14-9-27-23-19(14)26-10-16(24)28-23/h2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31)/t11-,12?,13?,18+/m0/s1
InChIKeySGZLEDUWFXBLIC-BRHYBRFTSA-N
XLogP5.70
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 21976428
Roscovitine derivative 1
CID 73353575
5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
6-(2-Furyl)-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 11952665
4-{9-cyclopentyl-6-[(6-furan-2-yl-pyridin-3-ylmethyl)-amino]-9H-purine-2-ylamino}-cyclohexanol
CID 71817798
1-{9-cyclopentyl-6-[(6-furan-2-yl-pyridin-3-ylmethyl)-amino]-9H-purine-2-ylamino}-2-methyl-propan-2-ol
CID 71817799
(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 6
CID 135136901
US10987354, Example 3
CID 135136904
US10987354, Example 8
CID 135136908
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 3981341
N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-2-(furan-2-yl)-3h-imidazo[4,5-b]pyridin-7-amine
CID 155514744

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The IUPAC name of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (CID 142374273) is 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F.
What is the InChIKey of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The InChIKey is SGZLEDUWFXBLIC-BRHYBRFTSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-11-12-4-6-13(7-5-12)18(11)29-22-17(25)20(15-3-2-8-32-15)30-21(31-22)14-9-27-23-19(14)26-10-16(24)28-23/h2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31)/t11-,12?,13?,18+/m0/s1.
What are the key properties of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine has a molecular weight of 452.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is sourced from PubChem (CID 142374273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).