3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide

C28H26FN5O — CID 124958408

IUPAC3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2ccccc2-c2ccccc2F)c1
InChIInChI=1S/C28H26FN5O/c29-24-12-4-3-11-22(24)21-10-2-1-7-20(21)17-34-14-6-13-25(34)26-23(16-32-28(31)33-26)18-8-5-9-19(15-18)27(30)35/h1-5,7-12,15-16,25H,6,13-14,17H2,(H2,30,35)(H2,31,32,33)/t25-/m1/s1
InChIKeyGGABEGNDINPIFO-RUZDIDTESA-N
MW467.55 g/mol
LogP4.97
Rot. Bonds6

About 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide

3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide (PubChem CID 124958408) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
PubChem CID124958408
Molecular FormulaC28H26FN5O
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC Name3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2ccccc2-c2ccccc2F)c1
InChIInChI=1S/C28H26FN5O/c29-24-12-4-3-11-22(24)21-10-2-1-7-20(21)17-34-14-6-13-25(34)26-23(16-32-28(31)33-26)18-8-5-9-19(15-18)27(30)35/h1-5,7-12,15-16,25H,6,13-14,17H2,(H2,30,35)(H2,31,32,33)/t25-/m1/s1
InChIKeyGGABEGNDINPIFO-RUZDIDTESA-N
XLogP4.97
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-4-[(2R)-1-[[3-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 129454927
2-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
CID 118740239
4-[2-(dimethylamino)-4-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616642
3-[2-(dimethylamino)-4-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110266291
3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248793
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883
3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806633
5-(3-fluorophenyl)-4-[(2R)-1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-2-yl]pyrimidin-2-amine
CID 95837178
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95827720
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
1-[4-[2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110266954
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide (CID 124958408) is 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2ccccc2-c2ccccc2F)c1.
What is the InChIKey of 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide?
The InChIKey is GGABEGNDINPIFO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26FN5O/c29-24-12-4-3-11-22(24)21-10-2-1-7-20(21)17-34-14-6-13-25(34)26-23(16-32-28(31)33-26)18-8-5-9-19(15-18)27(30)35/h1-5,7-12,15-16,25H,6,13-14,17H2,(H2,30,35)(H2,31,32,33)/t25-/m1/s1.
What are the key properties of 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide?
3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide has a molecular weight of 467.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[(2R)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 124958408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).