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

C21H18ClF2N5O — CID 162384987

IUPAC(2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCC1(N2Cc3nc(N[C@H]4Cc5cc(Cl)cc(C#N)c5C4)ncc3C2=O)CC(F)(F)C1
InChIInChI=1S/C21H18ClF2N5O/c1-20(9-21(23,24)10-20)29-8-17-16(18(29)30)7-26-19(28-17)27-14-4-11-2-13(22)3-12(6-25)15(11)5-14/h2-3,7,14H,4-5,8-10H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyGDFXGBJNLVKBCC-AWEZNQCLSA-N
MW429.86 g/mol
LogP3.72
Rot. Bonds3

About (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384987) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384987
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name(2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCC1(N2Cc3nc(N[C@H]4Cc5cc(Cl)cc(C#N)c5C4)ncc3C2=O)CC(F)(F)C1
InChIInChI=1S/C21H18ClF2N5O/c1-20(9-21(23,24)10-20)29-8-17-16(18(29)30)7-26-19(28-17)27-14-4-11-2-13(22)3-12(6-25)15(11)5-14/h2-3,7,14H,4-5,8-10H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyGDFXGBJNLVKBCC-AWEZNQCLSA-N
XLogP3.72
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384987) is (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is CC1(N2Cc3nc(N[C@H]4Cc5cc(Cl)cc(C#N)c5C4)ncc3C2=O)CC(F)(F)C1.
What is the InChIKey of (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is GDFXGBJNLVKBCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-20(9-21(23,24)10-20)29-8-17-16(18(29)30)7-26-19(28-17)27-14-4-11-2-13(22)3-12(6-25)15(11)5-14/h2-3,7,14H,4-5,8-10H2,1H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[6-(3,3-difluoro-1-methylcyclobutyl)-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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 429.86 g/mol, XLogP of 3.72, 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-difluoro-1-methylcyclobutyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).