3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

C23H24ClN5O — CID 110248793

IUPAC3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2C2CCCN(Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H24ClN5O/c24-19-8-6-15(7-9-19)13-29-10-2-5-18(14-29)21-20(12-27-23(26)28-21)16-3-1-4-17(11-16)22(25)30/h1,3-4,6-9,11-12,18H,2,5,10,13-14H2,(H2,25,30)(H2,26,27,28)
InChIKeyMJRWIJIBBXWLRO-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 110248793) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID110248793
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2C2CCCN(Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H24ClN5O/c24-19-8-6-15(7-9-19)13-29-10-2-5-18(14-29)21-20(12-27-23(26)28-21)16-3-1-4-17(11-16)22(25)30/h1,3-4,6-9,11-12,18H,2,5,10,13-14H2,(H2,25,30)(H2,26,27,28)
InChIKeyMJRWIJIBBXWLRO-UHFFFAOYSA-N
XLogP3.86
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806633
4-[2-amino-4-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248773
3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95816721
3-[2-amino-4-[1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110254010
4-[2-amino-4-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806446
3-[3-[(3S)-1-benzylpiperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818592
3-[3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrazin-2-yl]benzamide
CID 110254810
5-(4-fluorophenyl)-4-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 95806391
4-[2-amino-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806424
5-(3-fluorophenyl)-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 110248800
3-[2-amino-4-[(2R)-1-[[3-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 129454927

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (CID 110248793) is 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N)nc2C2CCCN(Cc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is MJRWIJIBBXWLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c24-19-8-6-15(7-9-19)13-29-10-2-5-18(14-29)21-20(12-27-23(26)28-21)16-3-1-4-17(11-16)22(25)30/h1,3-4,6-9,11-12,18H,2,5,10,13-14H2,(H2,25,30)(H2,26,27,28).
What are the key properties of 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 421.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 110248793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).