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

C35H32N4O6 — CID 66823305

IUPAC[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate
SMILESO=C(OC1CC(c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)CC1COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H32N4O6/c40-35(24-10-13-27(14-11-24)39(41)42)45-31-17-25(16-26(31)19-43-18-22-6-2-1-3-7-22)29-20-44-33-32(29)36-21-37-34(33)38-30-15-12-23-8-4-5-9-28(23)30/h1-11,13-14,20-21,25-26,30-31H,12,15-19H2,(H,36,37,38)/t25?,26?,30-,31?/m0/s1
InChIKeyWDHJYFBRNOBACT-RUUPIVCESA-N
MW604.66 g/mol
LogP7.17
Rot. Bonds10

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

[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate (PubChem CID 66823305) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate
PubChem CID66823305
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Name[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate
SMILESO=C(OC1CC(c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)CC1COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H32N4O6/c40-35(24-10-13-27(14-11-24)39(41)42)45-31-17-25(16-26(31)19-43-18-22-6-2-1-3-7-22)29-20-44-33-32(29)36-21-37-34(33)38-30-15-12-23-8-4-5-9-28(23)30/h1-11,13-14,20-21,25-26,30-31H,12,15-19H2,(H,36,37,38)/t25?,26?,30-,31?/m0/s1
InChIKeyWDHJYFBRNOBACT-RUUPIVCESA-N
XLogP7.17
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate?
The IUPAC name of [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate (CID 66823305) is [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate is O=C(OC1CC(c2coc3c(N[C@H]4CCc5ccccc54)ncnc23)CC1COCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate?
The InChIKey is WDHJYFBRNOBACT-RUUPIVCESA-N. The full InChI is InChI=1S/C35H32N4O6/c40-35(24-10-13-27(14-11-24)39(41)42)45-31-17-25(16-26(31)19-43-18-22-6-2-1-3-7-22)29-20-44-33-32(29)36-21-37-34(33)38-30-15-12-23-8-4-5-9-28(23)30/h1-11,13-14,20-21,25-26,30-31H,12,15-19H2,(H,36,37,38)/t25?,26?,30-,31?/m0/s1.
What are the key properties of [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate?
[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate has a molecular weight of 604.66 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 66823305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).