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

C29H30FN5O — CID 118633089

IUPAC4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C29H30FN5O/c1-19-26(34-14-11-29(12-15-34)10-13-32-18-29)33-27(22-4-5-23(17-31)25(30)16-22)35(28(19)36)24-8-6-21(7-9-24)20-2-3-20/h4-9,16,20,32H,2-3,10-15,18H2,1H3
InChIKeyLBAJZIDVSFOJKM-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.68
Rot. Bonds4

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

4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 118633089) has the molecular formula C29H30FN5O and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID118633089
Molecular FormulaC29H30FN5O
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C29H30FN5O/c1-19-26(34-14-11-29(12-15-34)10-13-32-18-29)33-27(22-4-5-23(17-31)25(30)16-22)35(28(19)36)24-8-6-21(7-9-24)20-2-3-20/h4-9,16,20,32H,2-3,10-15,18H2,1H3
InChIKeyLBAJZIDVSFOJKM-UHFFFAOYSA-N
XLogP4.68
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 118633089) is 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is Cc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O.
What is the InChIKey of 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is LBAJZIDVSFOJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O/c1-19-26(34-14-11-29(12-15-34)10-13-32-18-29)33-27(22-4-5-23(17-31)25(30)16-22)35(28(19)36)24-8-6-21(7-9-24)20-2-3-20/h4-9,16,20,32H,2-3,10-15,18H2,1H3.
What are the key properties of 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 483.59 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118633089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).