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

C18H15ClFN5O — CID 162384924

IUPAC(2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CCF)C3=O)C2
InChIInChI=1S/C18H15ClFN5O/c19-12-3-10-5-13(6-14(10)11(4-12)7-21)23-18-22-8-15-16(24-18)9-25(2-1-20)17(15)26/h3-4,8,13H,1-2,5-6,9H2,(H,22,23,24)/t13-/m0/s1
InChIKeyLQJPTQGUFSXDDD-ZDUSSCGKSA-N
MW371.80 g/mol
LogP2.51
Rot. Bonds4

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

(2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384924) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384924
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name(2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CCF)C3=O)C2
InChIInChI=1S/C18H15ClFN5O/c19-12-3-10-5-13(6-14(10)11(4-12)7-21)23-18-22-8-15-16(24-18)9-25(2-1-20)17(15)26/h3-4,8,13H,1-2,5-6,9H2,(H,22,23,24)/t13-/m0/s1
InChIKeyLQJPTQGUFSXDDD-ZDUSSCGKSA-N
XLogP2.51
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384924) is (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(CCF)C3=O)C2.
What is the InChIKey of (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is LQJPTQGUFSXDDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c19-12-3-10-5-13(6-14(10)11(4-12)7-21)23-18-22-8-15-16(24-18)9-25(2-1-20)17(15)26/h3-4,8,13H,1-2,5-6,9H2,(H,22,23,24)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 371.80 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[[6-(2-fluoroethyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).