8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C27H23FN8O — CID 146466697

IUPAC8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1cncnc1
InChIInChI=1S/C27H23FN8O/c1-17-15-35(26-22(12-30)27(37)34(2)23-8-7-21(11-29)33-24(23)26)9-10-36(17)25(19-13-31-16-32-14-19)18-3-5-20(28)6-4-18/h3-8,13-14,16-17,25H,9-10,15H2,1-2H3/t17-,25?/m1/s1
InChIKeyPDFJHYZVRZBBBQ-SMFUYQKNSA-N
MW494.53 g/mol
LogP2.91
Rot. Bonds4

About 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466697) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID146466697
Molecular FormulaC27H23FN8O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1cncnc1
InChIInChI=1S/C27H23FN8O/c1-17-15-35(26-22(12-30)27(37)34(2)23-8-7-21(11-29)33-24(23)26)9-10-36(17)25(19-13-31-16-32-14-19)18-3-5-20(28)6-4-18/h3-8,13-14,16-17,25H,9-10,15H2,1-2H3/t17-,25?/m1/s1
InChIKeyPDFJHYZVRZBBBQ-SMFUYQKNSA-N
XLogP2.91
TPSA114.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466697) is 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1cncnc1.
What is the InChIKey of 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is PDFJHYZVRZBBBQ-SMFUYQKNSA-N. The full InChI is InChI=1S/C27H23FN8O/c1-17-15-35(26-22(12-30)27(37)34(2)23-8-7-21(11-29)33-24(23)26)9-10-36(17)25(19-13-31-16-32-14-19)18-3-5-20(28)6-4-18/h3-8,13-14,16-17,25H,9-10,15H2,1-2H3/t17-,25?/m1/s1.
What are the key properties of 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 494.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).