[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol

C21H22N4O — CID 66618064

IUPAC[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C1
InChIInChI=1S/C21H22N4O/c26-12-14-5-7-16(11-14)25-10-9-18-20(22-13-23-21(18)25)24-19-8-6-15-3-1-2-4-17(15)19/h1-5,7,9-10,13-14,16,19,26H,6,8,11-12H2,(H,22,23,24)/t14-,16-,19-/m0/s1
InChIKeyHMYPKOYZJJHZRR-QOKNQOGYSA-N
MW346.43 g/mol
LogP3.64
Rot. Bonds4

About [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol

[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol (PubChem CID 66618064) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol
PubChem CID66618064
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol
SMILESOC[C@H]1C=C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C1
InChIInChI=1S/C21H22N4O/c26-12-14-5-7-16(11-14)25-10-9-18-20(22-13-23-21(18)25)24-19-8-6-15-3-1-2-4-17(15)19/h1-5,7,9-10,13-14,16,19,26H,6,8,11-12H2,(H,22,23,24)/t14-,16-,19-/m0/s1
InChIKeyHMYPKOYZJJHZRR-QOKNQOGYSA-N
XLogP3.64
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol (CID 66618064) is [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol is OC[C@H]1C=C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C1.
What is the InChIKey of [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol?
The InChIKey is HMYPKOYZJJHZRR-QOKNQOGYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-12-14-5-7-16(11-14)25-10-9-18-20(22-13-23-21(18)25)24-19-8-6-15-3-1-2-4-17(15)19/h1-5,7,9-10,13-14,16,19,26H,6,8,11-12H2,(H,22,23,24)/t14-,16-,19-/m0/s1.
What are the key properties of [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol?
[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol has a molecular weight of 346.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 66618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).