[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate

C23H30N6O4 — CID 24936809

IUPAC[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N6O4/c1-12-11-29(15-7-23(2,3)8-16(30)19(12)15)22-26-10-13(20(25)32)21(28-22)27-14-5-4-6-17(14)33-18(31)9-24/h10-11,14,17H,4-9,24H2,1-3H3,(H2,25,32)(H,26,27,28)
InChIKeyJRNRVWUAIXWLCI-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.66
Rot. Bonds6

About [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate

[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate (PubChem CID 24936809) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
PubChem CID24936809
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
SMILESCc1cn(-c2ncc(C(N)=O)c(NC3CCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H30N6O4/c1-12-11-29(15-7-23(2,3)8-16(30)19(12)15)22-26-10-13(20(25)32)21(28-22)27-14-5-4-6-17(14)33-18(31)9-24/h10-11,14,17H,4-9,24H2,1-3H3,(H2,25,32)(H,26,27,28)
InChIKeyJRNRVWUAIXWLCI-UHFFFAOYSA-N
XLogP1.66
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The IUPAC name of [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate (CID 24936809) is [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate.
What is the SMILES notation for [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The canonical SMILES for [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate is Cc1cn(-c2ncc(C(N)=O)c(NC3CCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The InChIKey is JRNRVWUAIXWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-12-11-29(15-7-23(2,3)8-16(30)19(12)15)22-26-10-13(20(25)32)21(28-22)27-14-5-4-6-17(14)33-18(31)9-24/h10-11,14,17H,4-9,24H2,1-3H3,(H2,25,32)(H,26,27,28).
What are the key properties of [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
[2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate has a molecular weight of 454.53 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate is sourced from PubChem (CID 24936809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).