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

C26H29N9O3 — CID 44819203

IUPAC4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21
InChIInChI=1S/C26H29N9O3/c1-4-35-24-21(31-32-35)23(34-13-15-38-16-14-34)29-22(30-24)17-5-9-19(10-6-17)27-26(37)28-20-11-7-18(8-12-20)25(36)33(2)3/h5-12H,4,13-16H2,1-3H3,(H2,27,28,37)
InChIKeyURYMFNIQUUIFIY-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.09
Rot. Bonds6

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

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 44819203) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID44819203
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21
InChIInChI=1S/C26H29N9O3/c1-4-35-24-21(31-32-35)23(34-13-15-38-16-14-34)29-22(30-24)17-5-9-19(10-6-17)27-26(37)28-20-11-7-18(8-12-20)25(36)33(2)3/h5-12H,4,13-16H2,1-3H3,(H2,27,28,37)
InChIKeyURYMFNIQUUIFIY-UHFFFAOYSA-N
XLogP3.09
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
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]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 44819203) is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21.
What is the InChIKey of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is URYMFNIQUUIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-4-35-24-21(31-32-35)23(34-13-15-38-16-14-34)29-22(30-24)17-5-9-19(10-6-17)27-26(37)28-20-11-7-18(8-12-20)25(36)33(2)3/h5-12H,4,13-16H2,1-3H3,(H2,27,28,37).
What are the key properties of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 515.58 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 44819203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).