1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

C25H26N4O3 — CID 58599486

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-18-2-4-19(5-3-18)22-10-13-26-24(28-22)27-21-8-6-20(7-9-21)23(30)29-14-11-25(12-15-29)31-16-17-32-25/h2-10,13H,11-12,14-17H2,1H3,(H,26,27,28)
InChIKeyLCFZFQDGEXMNNL-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.17
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 58599486) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID58599486
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-18-2-4-19(5-3-18)22-10-13-26-24(28-22)27-21-8-6-20(7-9-21)23(30)29-14-11-25(12-15-29)31-16-17-32-25/h2-10,13H,11-12,14-17H2,1H3,(H,26,27,28)
InChIKeyLCFZFQDGEXMNNL-UHFFFAOYSA-N
XLogP4.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310037
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 58599486) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3)n2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is LCFZFQDGEXMNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18-2-4-19(5-3-18)22-10-13-26-24(28-22)27-21-8-6-20(7-9-21)23(30)29-14-11-25(12-15-29)31-16-17-32-25/h2-10,13H,11-12,14-17H2,1H3,(H,26,27,28).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 430.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 58599486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).