N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide

C24H25N5O2 — CID 123993601

IUPACN-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5CC(C4)O5)cc3)n2)cc1
InChIInChI=1S/C24H25N5O2/c1-2-25-23(30)17-5-3-16(4-6-17)22-11-12-26-24(28-22)27-18-7-9-19(10-8-18)29-14-20-13-21(15-29)31-20/h3-12,20-21H,2,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyZXQYWIJTZPIRMW-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.61
Rot. Bonds6

About N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide

N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide (PubChem CID 123993601) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
PubChem CID123993601
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5CC(C4)O5)cc3)n2)cc1
InChIInChI=1S/C24H25N5O2/c1-2-25-23(30)17-5-3-16(4-6-17)22-11-12-26-24(28-22)27-18-7-9-19(10-8-18)29-14-20-13-21(15-29)31-20/h3-12,20-21H,2,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyZXQYWIJTZPIRMW-UHFFFAOYSA-N
XLogP3.61
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
CID 70864316
4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
CID 69107197
N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
CID 25212544

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide (CID 123993601) is N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide is CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CC5CC(C4)O5)cc3)n2)cc1.
What is the InChIKey of N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is ZXQYWIJTZPIRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-25-23(30)17-5-3-16(4-6-17)22-11-12-26-24(28-22)27-18-7-9-19(10-8-18)29-14-20-13-21(15-29)31-20/h3-12,20-21H,2,13-15H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide?
N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 415.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 123993601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).