3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide

C25H29N5O2 — CID 95816721

IUPAC3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1
InChIInChI=1S/C25H29N5O2/c26-24(31)20-9-4-8-19(14-20)22-15-28-25(27)29-23(22)21-10-5-11-30(16-21)12-13-32-17-18-6-2-1-3-7-18/h1-4,6-9,14-15,21H,5,10-13,16-17H2,(H2,26,31)(H2,27,28,29)/t21-/m1/s1
InChIKeyLXOURDWTPIRXLO-OAQYLSRUSA-N
MW431.54 g/mol
LogP3.22
Rot. Bonds8

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

3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 95816721) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID95816721
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1
InChIInChI=1S/C25H29N5O2/c26-24(31)20-9-4-8-19(14-20)22-15-28-25(27)29-23(22)21-10-5-11-30(16-21)12-13-32-17-18-6-2-1-3-7-18/h1-4,6-9,14-15,21H,5,10-13,16-17H2,(H2,26,31)(H2,27,28,29)/t21-/m1/s1
InChIKeyLXOURDWTPIRXLO-OAQYLSRUSA-N
XLogP3.22
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-(4-Morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25061438
N-(cyanomethyl)-3-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25062765
2-(2-(2-((4-(Morpholin-2-yl)phenyl)-amino)-5-(trifluoromethyl)pyrimidin-4-yl-ethyl)phenyl)acetamide
CID 60164700
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-2-(pyridin-3-yl)acetamide
CID 11846799
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)pyridine-4-carboxamide
CID 11846630
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
N-hydroxy-7-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]heptanamide
CID 118734647
2-[2-[2-(1,3-Dihydro-2-benzofuran-5-ylamino)pyrimidin-4-yl]-4-pyridinyl]benzamide
CID 68296565
Ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
CID 14722177
Ethyl 3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzoate
CID 14722178
Morpholin-4-yl(5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-yl)methanone
CID 90041497
Ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 129010753

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide (CID 95816721) is 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1.
What is the InChIKey of 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is LXOURDWTPIRXLO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O2/c26-24(31)20-9-4-8-19(14-20)22-15-28-25(27)29-23(22)21-10-5-11-30(16-21)12-13-32-17-18-6-2-1-3-7-18/h1-4,6-9,14-15,21H,5,10-13,16-17H2,(H2,26,31)(H2,27,28,29)/t21-/m1/s1.
What are the key properties of 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 95816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).