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

C22H20ClFN6O — CID 135136845

IUPACN-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccco1
InChIInChI=1S/C22H20ClFN6O/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30)/t11?,12?,14-/m0/s1
InChIKeyFVUCJAWBSNGKAP-YIZWMMSDSA-N
MW438.89 g/mol
LogP5.46
Rot. Bonds4

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

N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine (PubChem CID 135136845) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine
PubChem CID135136845
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC NameN-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine
SMILESFc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccco1
InChIInChI=1S/C22H20ClFN6O/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30)/t11?,12?,14-/m0/s1
InChIKeyFVUCJAWBSNGKAP-YIZWMMSDSA-N
XLogP5.46
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine (CID 135136845) is N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine is Fc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccco1.
What is the InChIKey of N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine?
The InChIKey is FVUCJAWBSNGKAP-YIZWMMSDSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30)/t11?,12?,14-/m0/s1.
What are the key properties of N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine?
N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine has a molecular weight of 438.89 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 135136845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).