(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol

C28H29N3O3 — CID 66822571

IUPAC(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESO[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@H]1COCc1ccccc1
InChIInChI=1S/C28H29N3O3/c32-25-13-20(12-21(25)15-33-14-18-6-2-1-3-7-18)23-16-34-27-26(23)29-17-30-28(27)31-24-11-10-19-8-4-5-9-22(19)24/h1-9,16-17,20-21,24-25,32H,10-15H2,(H,29,30,31)/t20-,21+,24+,25-/m1/s1
InChIKeyTWQSKMFEYCEPOK-HWIPXOPOSA-N
MW455.56 g/mol
LogP5.39
Rot. Bonds7

About (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol

(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol (PubChem CID 66822571) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol
PubChem CID66822571
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol
SMILESO[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@H]1COCc1ccccc1
InChIInChI=1S/C28H29N3O3/c32-25-13-20(12-21(25)15-33-14-18-6-2-1-3-7-18)23-16-34-27-26(23)29-17-30-28(27)31-24-11-10-19-8-4-5-9-22(19)24/h1-9,16-17,20-21,24-25,32H,10-15H2,(H,29,30,31)/t20-,21+,24+,25-/m1/s1
InChIKeyTWQSKMFEYCEPOK-HWIPXOPOSA-N
XLogP5.39
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol (CID 66822571) is (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol is O[C@@H]1C[C@H](c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@H]1COCc1ccccc1.
What is the InChIKey of (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol?
The InChIKey is TWQSKMFEYCEPOK-HWIPXOPOSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-25-13-20(12-21(25)15-33-14-18-6-2-1-3-7-18)23-16-34-27-26(23)29-17-30-28(27)31-24-11-10-19-8-4-5-9-22(19)24/h1-9,16-17,20-21,24-25,32H,10-15H2,(H,29,30,31)/t20-,21+,24+,25-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol?
(1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol has a molecular weight of 455.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 66822571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).