[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol

C22H23N5O2 — CID 145402033

IUPAC[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol
SMILESOC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nc2ccoc12
InChIInChI=1S/C22H23N5O2/c28-11-16-12-3-5-13(6-4-12)18(16)26-22-19-17(7-9-29-19)25-21(27-22)15-10-24-20-14(15)2-1-8-23-20/h1-2,7-10,12-13,16,18,28H,3-6,11H2,(H,23,24)(H,25,26,27)/t12?,13?,16-,18-/m0/s1
InChIKeyFWPSFTLBOXFEON-WIDPDILFSA-N
MW389.46 g/mol
LogP3.98
Rot. Bonds4

About [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol

[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol (PubChem CID 145402033) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol
PubChem CID145402033
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol
SMILESOC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nc2ccoc12
InChIInChI=1S/C22H23N5O2/c28-11-16-12-3-5-13(6-4-12)18(16)26-22-19-17(7-9-29-19)25-21(27-22)15-10-24-20-14(15)2-1-8-23-20/h1-2,7-10,12-13,16,18,28H,3-6,11H2,(H,23,24)(H,25,26,27)/t12?,13?,16-,18-/m0/s1
InChIKeyFWPSFTLBOXFEON-WIDPDILFSA-N
XLogP3.98
TPSA99.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol?
The IUPAC name of [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol (CID 145402033) is [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol.
What is the SMILES notation for [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol?
The canonical SMILES for [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol is OC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nc2ccoc12.
What is the InChIKey of [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol?
The InChIKey is FWPSFTLBOXFEON-WIDPDILFSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-11-16-12-3-5-13(6-4-12)18(16)26-22-19-17(7-9-29-19)25-21(27-22)15-10-24-20-14(15)2-1-8-23-20/h1-2,7-10,12-13,16,18,28H,3-6,11H2,(H,23,24)(H,25,26,27)/t12?,13?,16-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol?
[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol has a molecular weight of 389.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol is sourced from PubChem (CID 145402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).