4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C27H27F2N5O2 — CID 118483089

IUPAC4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4(CCNC4)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C27H27F2N5O2/c1-33-25(35)23(17-5-6-22(36-2)21(29)13-17)24(18-3-4-19(15-30)20(28)14-18)32-26(33)34-11-8-27(9-12-34)7-10-31-16-27/h3-6,13-14,31H,7-12,16H2,1-2H3
InChIKeyYUEXJSBBWMRZPO-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.85
Rot. Bonds4

About 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483089) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483089
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4(CCNC4)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C27H27F2N5O2/c1-33-25(35)23(17-5-6-22(36-2)21(29)13-17)24(18-3-4-19(15-30)20(28)14-18)32-26(33)34-11-8-27(9-12-34)7-10-31-16-27/h3-6,13-14,31H,7-12,16H2,1-2H3
InChIKeyYUEXJSBBWMRZPO-UHFFFAOYSA-N
XLogP3.85
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483089) is 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC4(CCNC4)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YUEXJSBBWMRZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33-25(35)23(17-5-6-22(36-2)21(29)13-17)24(18-3-4-19(15-30)20(28)14-18)32-26(33)34-11-8-27(9-12-34)7-10-31-16-27/h3-6,13-14,31H,7-12,16H2,1-2H3.
What are the key properties of 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 491.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,8-diazaspiro[4.5]decan-8-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).