4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide

C24H25N9O3 — CID 44819201

IUPAC4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIInChI=1S/C24H25N9O3/c1-2-33-23-19(30-31-33)22(32-11-13-36-14-12-32)28-21(29-23)16-5-9-18(10-6-16)27-24(35)26-17-7-3-15(4-8-17)20(25)34/h3-10H,2,11-14H2,1H3,(H2,25,34)(H2,26,27,35)
InChIKeyRLHVVFZFOUAZRI-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.49
Rot. Bonds6

About 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide (PubChem CID 44819201) has the molecular formula C24H25N9O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
PubChem CID44819201
Molecular FormulaC24H25N9O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIInChI=1S/C24H25N9O3/c1-2-33-23-19(30-31-33)22(32-11-13-36-14-12-32)28-21(29-23)16-5-9-18(10-6-16)27-24(35)26-17-7-3-15(4-8-17)20(25)34/h3-10H,2,11-14H2,1H3,(H2,25,34)(H2,26,27,35)
InChIKeyRLHVVFZFOUAZRI-UHFFFAOYSA-N
XLogP2.49
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide (CID 44819201) is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide is CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21.
What is the InChIKey of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is RLHVVFZFOUAZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O3/c1-2-33-23-19(30-31-33)22(32-11-13-36-14-12-32)28-21(29-23)16-5-9-18(10-6-16)27-24(35)26-17-7-3-15(4-8-17)20(25)34/h3-10H,2,11-14H2,1H3,(H2,25,34)(H2,26,27,35).
What are the key properties of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide?
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 487.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 44819201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).