3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

C24H32N6O2 — CID 95806633

IUPAC3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)CN3CCCCCC3)C2)c1
InChIInChI=1S/C24H32N6O2/c25-23(32)18-8-5-7-17(13-18)20-14-27-24(26)28-22(20)19-9-6-12-30(15-19)21(31)16-29-10-3-1-2-4-11-29/h5,7-8,13-14,19H,1-4,6,9-12,15-16H2,(H2,25,32)(H2,26,27,28)/t19-/m0/s1
InChIKeyMJTZVCWNDQYDDH-IBGZPJMESA-N
MW436.56 g/mol
LogP2.41
Rot. Bonds5

About 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide

3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 95806633) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID95806633
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)CN3CCCCCC3)C2)c1
InChIInChI=1S/C24H32N6O2/c25-23(32)18-8-5-7-17(13-18)20-14-27-24(26)28-22(20)19-9-6-12-30(15-19)21(31)16-29-10-3-1-2-4-11-29/h5,7-8,13-14,19H,1-4,6,9-12,15-16H2,(H2,25,32)(H2,26,27,28)/t19-/m0/s1
InChIKeyMJTZVCWNDQYDDH-IBGZPJMESA-N
XLogP2.41
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248793
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
3-[3-[1-(2-morpholin-4-ylacetyl)piperidin-3-yl]pyrazin-2-yl]benzamide
CID 110255104
1-[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95806619
1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 95806485
4-[2-amino-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806424
1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568
4-[2-amino-4-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 110248794
4-[2-amino-4-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806446
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 129360745
3-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]morpholin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 127248883

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide (CID 95806633) is 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)CN3CCCCCC3)C2)c1.
What is the InChIKey of 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is MJTZVCWNDQYDDH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N6O2/c25-23(32)18-8-5-7-17(13-18)20-14-27-24(26)28-22(20)19-9-6-12-30(15-19)21(31)16-29-10-3-1-2-4-11-29/h5,7-8,13-14,19H,1-4,6,9-12,15-16H2,(H2,25,32)(H2,26,27,28)/t19-/m0/s1.
What are the key properties of 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide?
3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[(3S)-1-[2-(azepan-1-yl)acetyl]piperidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 95806633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).