2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C21H21ClF2N4O — CID 166884844

IUPAC2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2cnc(NC3Cc4ccc(Cl)cc4C3)nc2CN1C1CCC(F)(F)CC1
InChIInChI=1S/C21H21ClF2N4O/c22-14-2-1-12-8-15(9-13(12)7-14)26-20-25-10-17-18(27-20)11-28(19(17)29)16-3-5-21(23,24)6-4-16/h1-2,7,10,15-16H,3-6,8-9,11H2,(H,25,26,27)
InChIKeyXWLHIEHQVGGVCA-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.24
Rot. Bonds3

About 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 166884844) has the molecular formula C21H21ClF2N4O and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID166884844
Molecular FormulaC21H21ClF2N4O
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2cnc(NC3Cc4ccc(Cl)cc4C3)nc2CN1C1CCC(F)(F)CC1
InChIInChI=1S/C21H21ClF2N4O/c22-14-2-1-12-8-15(9-13(12)7-14)26-20-25-10-17-18(27-20)11-28(19(17)29)16-3-5-21(23,24)6-4-16/h1-2,7,10,15-16H,3-6,8-9,11H2,(H,25,26,27)
InChIKeyXWLHIEHQVGGVCA-UHFFFAOYSA-N
XLogP4.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 166884844) is 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is O=C1c2cnc(NC3Cc4ccc(Cl)cc4C3)nc2CN1C1CCC(F)(F)CC1.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XWLHIEHQVGGVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O/c22-14-2-1-12-8-15(9-13(12)7-14)26-20-25-10-17-18(27-20)11-28(19(17)29)16-3-5-21(23,24)6-4-16/h1-2,7,10,15-16H,3-6,8-9,11H2,(H,25,26,27).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 418.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(4,4-difluorocyclohexyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 166884844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).