4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid

C18H21N5O3 — CID 175364082

IUPAC4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid
SMILESCC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(C)(C)CC(=O)O
InChIInChI=1S/C18H21N5O3/c1-10(24)22-11-4-5-13-12(6-11)15-16(19)20-9-21-17(15)23(13)8-18(2,3)7-14(25)26/h4-6,9H,7-8H2,1-3H3,(H,22,24)(H,25,26)(H2,19,20,21)
InChIKeyVJWOEXHQGAPAHD-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.63
Rot. Bonds5

About 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid

4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid (PubChem CID 175364082) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid
PubChem CID175364082
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid
SMILESCC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(C)(C)CC(=O)O
InChIInChI=1S/C18H21N5O3/c1-10(24)22-11-4-5-13-12(6-11)15-16(19)20-9-21-17(15)23(13)8-18(2,3)7-14(25)26/h4-6,9H,7-8H2,1-3H3,(H,22,24)(H,25,26)(H2,19,20,21)
InChIKeyVJWOEXHQGAPAHD-UHFFFAOYSA-N
XLogP2.63
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid (CID 175364082) is 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid is CC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(C)(C)CC(=O)O.
What is the InChIKey of 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid?
The InChIKey is VJWOEXHQGAPAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-10(24)22-11-4-5-13-12(6-11)15-16(19)20-9-21-17(15)23(13)8-18(2,3)7-14(25)26/h4-6,9H,7-8H2,1-3H3,(H,22,24)(H,25,26)(H2,19,20,21).
What are the key properties of 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid?
4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid has a molecular weight of 355.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).