6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C19H16ClN5O2 — CID 175377961

IUPAC6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CN(C1COC1)C3=O)C2
InChIInChI=1S/C19H16ClN5O2/c20-12-1-10-3-13(4-15(10)11(2-12)5-21)23-19-22-6-16-17(24-19)7-25(18(16)26)14-8-27-9-14/h1-2,6,13-14H,3-4,7-9H2,(H,22,23,24)
InChIKeyBASHBWLQLNCFKL-UHFFFAOYSA-N
MW381.82 g/mol
LogP1.94
Rot. Bonds3

About 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 175377961) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID175377961
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CN(C1COC1)C3=O)C2
InChIInChI=1S/C19H16ClN5O2/c20-12-1-10-3-13(4-15(10)11(2-12)5-21)23-19-22-6-16-17(24-19)7-25(18(16)26)14-8-27-9-14/h1-2,6,13-14H,3-4,7-9H2,(H,22,23,24)
InChIKeyBASHBWLQLNCFKL-UHFFFAOYSA-N
XLogP1.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile with MolForge

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Related Compounds

6-chloro-2-[(5-oxo-6-propan-2-yl-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 175377953
(2S)-6-chloro-2-[(6-ethyl-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 162384926
6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 175388868
(2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
CID 167436441
N-(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)pyrimidin-2-amine
CID 175394284
[2-[(6-chloro-4-prop-1-ynyl-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
CID 166884407
N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
CID 168826977
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 172635906
(6-chloro-4-cyano-2,3-dihydro-1H-inden-2-yl)azanium chloride
CID 168792063
N-[2-[(1S,3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]-N-methylprop-2-enamide
CID 168827232
4-amino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 25020947
N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369905

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 175377961) is 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CN(C1COC1)C3=O)C2.
What is the InChIKey of 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is BASHBWLQLNCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c20-12-1-10-3-13(4-15(10)11(2-12)5-21)23-19-22-6-16-17(24-19)7-25(18(16)26)14-8-27-9-14/h1-2,6,13-14H,3-4,7-9H2,(H,22,23,24).
What are the key properties of 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 381.82 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[6-(oxetan-3-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 175377961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).