2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C18H29N5O — CID 56752405

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CN1CCCN(C)CC1)C2
InChIInChI=1S/C18H29N5O/c1-14(2)9-17-19-10-15-11-23(12-16(15)20-17)18(24)13-22-6-4-5-21(3)7-8-22/h10,14H,4-9,11-13H2,1-3H3
InChIKeyBGVXWLFDVRDIRB-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.15
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 56752405) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID56752405
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CN1CCCN(C)CC1)C2
InChIInChI=1S/C18H29N5O/c1-14(2)9-17-19-10-15-11-23(12-16(15)20-17)18(24)13-22-6-4-5-21(3)7-8-22/h10,14H,4-9,11-13H2,1-3H3
InChIKeyBGVXWLFDVRDIRB-UHFFFAOYSA-N
XLogP1.15
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 56752405) is 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(C)Cc1ncc2c(n1)CN(C(=O)CN1CCCN(C)CC1)C2.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is BGVXWLFDVRDIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14(2)9-17-19-10-15-11-23(12-16(15)20-17)18(24)13-22-6-4-5-21(3)7-8-22/h10,14H,4-9,11-13H2,1-3H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 56752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).