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

C20H16ClF2N5O — CID 162384938

IUPAC(2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-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(C1CC(F)(F)C1)C3=O)C2
InChIInChI=1S/C20H16ClF2N5O/c21-12-1-10-3-13(4-15(10)11(2-12)7-24)26-19-25-8-16-17(27-19)9-28(18(16)29)14-5-20(22,23)6-14/h1-2,8,13-14H,3-6,9H2,(H,25,26,27)/t13-/m0/s1
InChIKeySSEUUWXUAVNSLW-ZDUSSCGKSA-N
MW415.83 g/mol
LogP3.33
Rot. Bonds3

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

(2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384938) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384938
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name(2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-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(C1CC(F)(F)C1)C3=O)C2
InChIInChI=1S/C20H16ClF2N5O/c21-12-1-10-3-13(4-15(10)11(2-12)7-24)26-19-25-8-16-17(27-19)9-28(18(16)29)14-5-20(22,23)6-14/h1-2,8,13-14H,3-6,9H2,(H,25,26,27)/t13-/m0/s1
InChIKeySSEUUWXUAVNSLW-ZDUSSCGKSA-N
XLogP3.33
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384938) is (2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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(C1CC(F)(F)C1)C3=O)C2.
What is the InChIKey of (2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is SSEUUWXUAVNSLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c21-12-1-10-3-13(4-15(10)11(2-12)7-24)26-19-25-8-16-17(27-19)9-28(18(16)29)14-5-20(22,23)6-14/h1-2,8,13-14H,3-6,9H2,(H,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[6-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 415.83 g/mol, XLogP of 3.33, 3 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-(3,3-difluorocyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).