6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H21N5O — CID 136820682

IUPAC6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H21N5O/c1-3-10-24(16-9-8-13-6-4-5-7-14(13)16)12-17-21-18-15(19(25)22-17)11-20-23(18)2/h3-7,11,16H,1,8-10,12H2,2H3,(H,21,22,25)/t16-/m0/s1
InChIKeySBSSFPVLODEGHZ-INIZCTEOSA-N
MW335.41 g/mol
LogP2.33
Rot. Bonds5

About 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136820682) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136820682
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H21N5O/c1-3-10-24(16-9-8-13-6-4-5-7-14(13)16)12-17-21-18-15(19(25)22-17)11-20-23(18)2/h3-7,11,16H,1,8-10,12H2,2H3,(H,21,22,25)/t16-/m0/s1
InChIKeySBSSFPVLODEGHZ-INIZCTEOSA-N
XLogP2.33
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136820682) is 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H]1CCc2ccccc21.
What is the InChIKey of 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SBSSFPVLODEGHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O/c1-3-10-24(16-9-8-13-6-4-5-7-14(13)16)12-17-21-18-15(19(25)22-17)11-20-23(18)2/h3-7,11,16H,1,8-10,12H2,2H3,(H,21,22,25)/t16-/m0/s1.
What are the key properties of 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-enylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136820682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).