[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone

C21H22ClFN4O2 — CID 162385014

IUPAC[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
SMILESO=C(c1cnc(NC2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCC12CCCOC2
InChIInChI=1S/C21H22ClFN4O2/c22-15-6-13-7-16(9-17(13)18(23)8-15)26-20-24-10-14(11-25-20)19(28)27-4-3-21(27)2-1-5-29-12-21/h6,8,10-11,16H,1-5,7,9,12H2,(H,24,25,26)
InChIKeyYFIBJDSFJFWGFT-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.24
Rot. Bonds3

About [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone

[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone (PubChem CID 162385014) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone.

Molecular Properties

Compound Name[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
PubChem CID162385014
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
SMILESO=C(c1cnc(NC2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCC12CCCOC2
InChIInChI=1S/C21H22ClFN4O2/c22-15-6-13-7-16(9-17(13)18(23)8-15)26-20-24-10-14(11-25-20)19(28)27-4-3-21(27)2-1-5-29-12-21/h6,8,10-11,16H,1-5,7,9,12H2,(H,24,25,26)
InChIKeyYFIBJDSFJFWGFT-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The IUPAC name of [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone (CID 162385014) is [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone.
What is the SMILES notation for [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The canonical SMILES for [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone is O=C(c1cnc(NC2Cc3cc(Cl)cc(F)c3C2)nc1)N1CCC12CCCOC2.
What is the InChIKey of [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
The InChIKey is YFIBJDSFJFWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c22-15-6-13-7-16(9-17(13)18(23)8-15)26-20-24-10-14(11-25-20)19(28)27-4-3-21(27)2-1-5-29-12-21/h6,8,10-11,16H,1-5,7,9,12H2,(H,24,25,26).
What are the key properties of [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone?
[2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone has a molecular weight of 416.88 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone is sourced from PubChem (CID 162385014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).