4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C28H30FN5O3 — CID 118490288

IUPAC4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OCCO)cc3)c(=O)n2C2CC2)CC1
InChIInChI=1S/C28H30FN5O3/c1-31-21-10-12-33(13-11-21)28-32-26(19-2-3-20(17-30)24(29)16-19)25(27(36)34(28)22-6-7-22)18-4-8-23(9-5-18)37-15-14-35/h2-5,8-9,16,21-22,31,35H,6-7,10-15H2,1H3
InChIKeyNSGNEDNGDVOBOV-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.48
Rot. Bonds8

About 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118490288) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118490288
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OCCO)cc3)c(=O)n2C2CC2)CC1
InChIInChI=1S/C28H30FN5O3/c1-31-21-10-12-33(13-11-21)28-32-26(19-2-3-20(17-30)24(29)16-19)25(27(36)34(28)22-6-7-22)18-4-8-23(9-5-18)37-15-14-35/h2-5,8-9,16,21-22,31,35H,6-7,10-15H2,1H3
InChIKeyNSGNEDNGDVOBOV-UHFFFAOYSA-N
XLogP3.48
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118490288) is 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OCCO)cc3)c(=O)n2C2CC2)CC1.
What is the InChIKey of 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is NSGNEDNGDVOBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-31-21-10-12-33(13-11-21)28-32-26(19-2-3-20(17-30)24(29)16-19)25(27(36)34(28)22-6-7-22)18-4-8-23(9-5-18)37-15-14-35/h2-5,8-9,16,21-22,31,35H,6-7,10-15H2,1H3.
What are the key properties of 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 503.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).