2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile

C25H26FN5O2 — CID 118483094

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N(C)C[C@H]3CCNC3)n(C)c2=O)cc1
InChIInChI=1S/C25H26FN5O2/c1-30(15-16-10-11-28-14-16)25-29-23(18-4-5-19(13-27)21(26)12-18)22(24(32)31(25)2)17-6-8-20(33-3)9-7-17/h4-9,12,16,28H,10-11,14-15H2,1-3H3/t16-/m0/s1
InChIKeyKNXICVFITPFLMG-INIZCTEOSA-N
MW447.51 g/mol
LogP3.18
Rot. Bonds6

About 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483094) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483094
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N(C)C[C@H]3CCNC3)n(C)c2=O)cc1
InChIInChI=1S/C25H26FN5O2/c1-30(15-16-10-11-28-14-16)25-29-23(18-4-5-19(13-27)21(26)12-18)22(24(32)31(25)2)17-6-8-20(33-3)9-7-17/h4-9,12,16,28H,10-11,14-15H2,1-3H3/t16-/m0/s1
InChIKeyKNXICVFITPFLMG-INIZCTEOSA-N
XLogP3.18
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile (CID 118483094) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N(C)C[C@H]3CCNC3)n(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is KNXICVFITPFLMG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-30(15-16-10-11-28-14-16)25-29-23(18-4-5-19(13-27)21(26)12-18)22(24(32)31(25)2)17-6-8-20(33-3)9-7-17/h4-9,12,16,28H,10-11,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 447.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).