3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

C24H25N7O3 — CID 57404049

IUPAC3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21
InChIInChI=1S/C24H25N7O3/c1-4-31-20-19(25-13-26-21(20)30-24(31)34)15-8-10-17(11-9-15)28-23(33)29-18-7-5-6-16(12-18)22(32)27-14(2)3/h5-14H,4H2,1-3H3,(H,27,32)(H2,28,29,33)(H,25,26,30,34)
InChIKeyIVWHDODYYCRXLZ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.59
Rot. Bonds6

About 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 57404049) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID57404049
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21
InChIInChI=1S/C24H25N7O3/c1-4-31-20-19(25-13-26-21(20)30-24(31)34)15-8-10-17(11-9-15)28-23(33)29-18-7-5-6-16(12-18)22(32)27-14(2)3/h5-14H,4H2,1-3H3,(H,27,32)(H2,28,29,33)(H,25,26,30,34)
InChIKeyIVWHDODYYCRXLZ-UHFFFAOYSA-N
XLogP3.59
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 57404049) is 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is CCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21.
What is the InChIKey of 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is IVWHDODYYCRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-4-31-20-19(25-13-26-21(20)30-24(31)34)15-8-10-17(11-9-15)28-23(33)29-18-7-5-6-16(12-18)22(32)27-14(2)3/h5-14H,4H2,1-3H3,(H,27,32)(H2,28,29,33)(H,25,26,30,34).
What are the key properties of 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 459.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 57404049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).