5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride

C15H21ClN4O2 — CID 118404558

IUPAC5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
SMILESCCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Cl
InChIInChI=1S/C15H21ClN4O2/c1-3-15(2)11-8-17-14(18-10-4-6-22-7-5-10)19-12(11)9-20(15)13(16)21/h8,10H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyXEJXGDSLSHSVBK-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.87
Rot. Bonds3

About 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride

5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride (PubChem CID 118404558) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
PubChem CID118404558
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
SMILESCCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Cl
InChIInChI=1S/C15H21ClN4O2/c1-3-15(2)11-8-17-14(18-10-4-6-22-7-5-10)19-12(11)9-20(15)13(16)21/h8,10H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyXEJXGDSLSHSVBK-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one
CID 122643150
1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one
CID 122643159
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636149
N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118404590
N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118404587
1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine
CID 144592295
7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 122181357
ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 126569396
4-[(4-ethoxycyclohexyl)amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71236629
ethane;ethylbenzene;1-[5-ethyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylbutan-1-one;methanol
CID 144592196
4-tert-butyl-5-chloro-N-(oxan-4-yl)pyrimidin-2-amine
CID 158554161
N-(oxan-4-yl)pyrimidin-2-amine;propane
CID 144986361

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?
The IUPAC name of 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride (CID 118404558) is 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride.
What is the SMILES notation for 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?
The canonical SMILES for 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride is CCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Cl.
What is the InChIKey of 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?
The InChIKey is XEJXGDSLSHSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-3-15(2)11-8-17-14(18-10-4-6-22-7-5-10)19-12(11)9-20(15)13(16)21/h8,10H,3-7,9H2,1-2H3,(H,17,18,19).
What are the key properties of 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride?
5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride has a molecular weight of 324.81 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride is sourced from PubChem (CID 118404558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).